2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid

C50H49BBrF14N5O2 — CID 159289512

IUPAC2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1.Fc1cccc(C(F)(F)F)c1Br.NCC1CCCCC1.OB(O)c1ccc(F)nc1
InChIInChI=1S/C19H20F4N2.C12H6F5N.C7H3BrF4.C7H15N.C5H5BFNO2/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-8-5)6(9)10/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H;1-3H;7H,1-6,8H2;1-3,9-10H
InChIKeyKZXWVSALXVWESP-UHFFFAOYSA-N
MW1108.66 g/mol
LogP13.98
Rot. Bonds7

About 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid

2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid (PubChem CID 159289512) has the molecular formula C50H49BBrF14N5O2 and a molecular weight of 1108.66 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid
PubChem CID159289512
Molecular FormulaC50H49BBrF14N5O2
Molecular Weight1108.66 g/mol
Exact Mass1107.29
IUPAC Name2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1.Fc1cccc(C(F)(F)F)c1Br.NCC1CCCCC1.OB(O)c1ccc(F)nc1
InChIInChI=1S/C19H20F4N2.C12H6F5N.C7H3BrF4.C7H15N.C5H5BFNO2/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-8-5)6(9)10/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H;1-3H;7H,1-6,8H2;1-3,9-10H
InChIKeyKZXWVSALXVWESP-UHFFFAOYSA-N
XLogP13.98
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.66
LogP ≤ 513.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid with MolForge

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Related Compounds

N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine 2-Fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
CID 86651090
(6-Amino-3-pyridinyl)boronic acid;1-bromo-3-phenylbenzene;5-(3-phenylphenyl)pyridin-2-amine
CID 157886860
5-bromo-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridin-2-amine;5-ethenyl-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridin-2-amine
CID 158186324
5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid
CID 160853292
Benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium
CID 160996086
6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine
CID 161015583
4-bromo-3-methylpyridine;(3,4-difluorophenyl)boronic acid;(3S,4R)-4-(3,4-difluorophenyl)-3-methylpiperidine;(3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidine;4-(3,4-difluorophenyl)-3-methylpiperidine;4-(3,4-difluorophenyl)-3-methylpyridine
CID 161436126

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid?
The IUPAC name of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid (CID 159289512) is 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid.
What is the SMILES notation for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid?
The canonical SMILES for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid is Fc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1.Fc1cccc(C(F)(F)F)c1Br.NCC1CCCCC1.OB(O)c1ccc(F)nc1.
What is the InChIKey of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid?
The InChIKey is KZXWVSALXVWESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2.C12H6F5N.C7H3BrF4.C7H15N.C5H5BFNO2/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-8-5)6(9)10/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H;1-3H;7H,1-6,8H2;1-3,9-10H.
What are the key properties of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid?
2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid has a molecular weight of 1108.66 g/mol, XLogP of 13.98, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid is sourced from PubChem (CID 159289512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).