4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol

C94H74B2Br3F13N4O15 — CID 162066345

IUPAC4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2F)cn1.COC(=O)c1ccc(-c2ccc(CBr)cc2F)cn1.COC(=O)c1ccc(Br)cn1.Cc1ccc(B(O)O)c(F)c1.O=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2F)cn1.OB(O)c1ccccc1.Oc1ccc(-c2ccccc2)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C26H17F4NO3.C14H11BrFNO2.C14H12FNO2.C13H9F3O.C7H8BFO2.C7H4BrF3O.C7H6BrNO2.C6H7BO2/c27-23-12-16(6-9-21(23)18-7-11-24(25(32)33)31-14-18)15-34-19-8-10-20(17-4-2-1-3-5-17)22(13-19)26(28,29)30;1-19-14(18)13-5-3-10(8-17-13)11-4-2-9(7-15)6-12(11)16;1-9-3-5-11(12(15)7-9)10-4-6-13(16-8-10)14(17)18-2;14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9;1-5-2-3-6(8(10)11)7(9)4-5;8-6-2-1-4(12)3-5(6)7(9,10)11;1-11-7(10)6-3-2-5(8)4-9-6;8-7(9)6-4-2-1-3-5-6/h1-14H,15H2,(H,32,33);2-6,8H,7H2,1H3;3-8H,1-2H3;1-8,17H;2-4,10-11H,1H3;1-3,12H;2-4H,1H3;1-5,8-9H
InChIKeyZAMUNIFTHFDUQR-UHFFFAOYSA-N
MW2007.95 g/mol
LogP21.47
Rot. Bonds15

About 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol

4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol (PubChem CID 162066345) has the molecular formula C94H74B2Br3F13N4O15 and a molecular weight of 2007.95 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol
PubChem CID162066345
Molecular FormulaC94H74B2Br3F13N4O15
Molecular Weight2007.95 g/mol
Exact Mass2004.27
IUPAC Name4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol
SMILESCOC(=O)c1ccc(-c2ccc(C)cc2F)cn1.COC(=O)c1ccc(-c2ccc(CBr)cc2F)cn1.COC(=O)c1ccc(Br)cn1.Cc1ccc(B(O)O)c(F)c1.O=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2F)cn1.OB(O)c1ccccc1.Oc1ccc(-c2ccccc2)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C26H17F4NO3.C14H11BrFNO2.C14H12FNO2.C13H9F3O.C7H8BFO2.C7H4BrF3O.C7H6BrNO2.C6H7BO2/c27-23-12-16(6-9-21(23)18-7-11-24(25(32)33)31-14-18)15-34-19-8-10-20(17-4-2-1-3-5-17)22(13-19)26(28,29)30;1-19-14(18)13-5-3-10(8-17-13)11-4-2-9(7-15)6-12(11)16;1-9-3-5-11(12(15)7-9)10-4-6-13(16-8-10)14(17)18-2;14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9;1-5-2-3-6(8(10)11)7(9)4-5;8-6-2-1-4(12)3-5(6)7(9,10)11;1-11-7(10)6-3-2-5(8)4-9-6;8-7(9)6-4-2-1-3-5-6/h1-14H,15H2,(H,32,33);2-6,8H,7H2,1H3;3-8H,1-2H3;1-8,17H;2-4,10-11H,1H3;1-3,12H;2-4H,1H3;1-5,8-9H
InChIKeyZAMUNIFTHFDUQR-UHFFFAOYSA-N
XLogP21.47
TPSA298.37 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002007.95
LogP ≤ 521.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol with MolForge

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Related Compounds

3-Bromo-5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046875
(6-Bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene
CID 158028196
3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
Ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159663686
4-Bromo-3-(trifluoromethyl)phenol;(2-fluorophenyl)boronic acid;4-(2-fluorophenyl)-3-(trifluoromethyl)phenol;5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;[4-(hydroxymethyl)phenyl]boronic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylate;methyl 5-[4-(hydroxymethyl)phenyl]pyridine-2-carboxylate
CID 160036758
5-Bromopyridine-2-carboxylic acid;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid;5-(4-propylphenyl)pyridine-2-carboxylic acid
CID 160285865
6-Bromopyridine-2-carboxylic acid;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid
CID 160814882
4-bromo-5-[[di(propan-2-yl)amino]methyl]-2-fluorophenol;2-bromo-4-fluoro-5-hydroxybenzaldehyde;2-bromo-4-fluoro-5-methoxybenzaldehyde;(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid;3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;2,4-dimethylpentane;5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenol;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;4-fluoro-3-methoxybenzaldehyde;(2-methoxy-4-pyridinyl)boronic acid;molecular bromine;2,2,2-trifluoroacetaldehyde;hydrobromide
CID 165107907
2-Cyclopropyl-5-propan-2-ylpyridine;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;2,4-dimethyl-5-propan-2-ylpyridine;2,5-di(propan-2-yl)pyridine;1-ethoxy-4-propan-2-ylbenzene;2-ethyl-5-propan-2-ylpyridine;bis(4-fluoro-2-methyl-1-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;octakis(2-methyl-5-propan-2-ylpyridine);1-oxido-3-propan-2-ylpyridin-1-ium;4-propan-2-ylphenol;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-ylpyridine-2-carboxylic acid
CID 159575306
(4-Methoxyphenyl)boronic acid;methyl 5-bromo-4-methylpyridine-2-carboxylate;methyl 5-(3-iodo-4-methylphenyl)-4-methylpyridine-2-carboxylate;methyl 4-methyl-5-(4-methylphenyl)pyridine-2-carboxylate;methyl 4-methyl-5-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-2-carboxylate
CID 160090391
1-Tert-butyl-4-methoxybenzene;bis(1-tert-butyl-4-methylbenzene);tetrakis(5-tert-butyl-2-methylpyridine);4-tert-butylphenol;1-ethyl-4-fluoro-2-methylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-oxido-3-propan-2-ylpyridin-1-ium;5-propan-2-ylpyridine-2-carboxylic acid;1,3,5-trifluoro-2-propan-2-ylbenzene
CID 160191377
Lithium;(6-bromo-3-pyridinyl)boronic acid;4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoic acid;methyl 4-[6-(4-hexoxyphenyl)-3-pyridinyl]benzoate;hydroxide
CID 160693095

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol (CID 162066345) is 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol is COC(=O)c1ccc(-c2ccc(C)cc2F)cn1.COC(=O)c1ccc(-c2ccc(CBr)cc2F)cn1.COC(=O)c1ccc(Br)cn1.Cc1ccc(B(O)O)c(F)c1.O=C(O)c1ccc(-c2ccc(COc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2F)cn1.OB(O)c1ccccc1.Oc1ccc(-c2ccccc2)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol?
The InChIKey is ZAMUNIFTHFDUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4NO3.C14H11BrFNO2.C14H12FNO2.C13H9F3O.C7H8BFO2.C7H4BrF3O.C7H6BrNO2.C6H7BO2/c27-23-12-16(6-9-21(23)18-7-11-24(25(32)33)31-14-18)15-34-19-8-10-20(17-4-2-1-3-5-17)22(13-19)26(28,29)30;1-19-14(18)13-5-3-10(8-17-13)11-4-2-9(7-15)6-12(11)16;1-9-3-5-11(12(15)7-9)10-4-6-13(16-8-10)14(17)18-2;14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9;1-5-2-3-6(8(10)11)7(9)4-5;8-6-2-1-4(12)3-5(6)7(9,10)11;1-11-7(10)6-3-2-5(8)4-9-6;8-7(9)6-4-2-1-3-5-6/h1-14H,15H2,(H,32,33);2-6,8H,7H2,1H3;3-8H,1-2H3;1-8,17H;2-4,10-11H,1H3;1-3,12H;2-4H,1H3;1-5,8-9H.
What are the key properties of 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol?
4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol has a molecular weight of 2007.95 g/mol, XLogP of 21.47, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)phenol;(2-fluoro-4-methylphenyl)boronic acid;5-[2-fluoro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;methyl 5-[4-(bromomethyl)-2-fluorophenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate;phenylboronic acid;4-phenyl-3-(trifluoromethyl)phenol is sourced from PubChem (CID 162066345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).