(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate

C85H72Cl3F15N10O14 — CID 160580449

IUPAC(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
SMILESCC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=Cc1ccc(CC(=O)CCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.O=[N+]([O-])c1ccc(CO)c(F)c1
InChIInChI=1S/C21H17ClF4N2O2.C21H15ClF4N2O2.C11H9ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c2*22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5,9-12H,6-8H2;1-5H,6,16H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2
InChIKeyRBSCHNHYWWDFTR-UHFFFAOYSA-N
MW1848.90 g/mol
LogP18.26
Rot. Bonds24

About (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate

(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate (PubChem CID 160580449) has the molecular formula C85H72Cl3F15N10O14 and a molecular weight of 1848.90 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
PubChem CID160580449
Molecular FormulaC85H72Cl3F15N10O14
Molecular Weight1848.90 g/mol
Exact Mass1846.41
IUPAC Name(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
SMILESCC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=Cc1ccc(CC(=O)CCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.O=[N+]([O-])c1ccc(CO)c(F)c1
InChIInChI=1S/C21H17ClF4N2O2.C21H15ClF4N2O2.C11H9ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c2*22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5,9-12H,6-8H2;1-5H,6,16H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2
InChIKeyRBSCHNHYWWDFTR-UHFFFAOYSA-N
XLogP18.26
TPSA367.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.90
LogP ≤ 518.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate with MolForge

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Related Compounds

4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;methyl 4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzoate
CID 159499723
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;3-fluoro-4-(2-methoxyethoxy)aniline;2-fluoro-1-(2-methoxyethoxy)-4-nitrobenzene;phenyl N-[3-fluoro-4-(2-methoxyethoxy)phenyl]carbamate;hydrochloride
CID 161018803
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate
CID 161451100
2-[(5-amino-2-pyridinyl)amino]ethanol;2-chloro-5-nitropyridine;4-[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one;2-[(5-nitro-2-pyridinyl)amino]ethanol;hydrochloride
CID 157461240
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one
CID 158339331
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
CID 87087896
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
CID 159223839
(3-chlorophenyl)-(2-fluoro-4-nitrophenyl)methanone
CID 11818322
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The IUPAC name of (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate (CID 160580449) is (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate.
What is the SMILES notation for (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The canonical SMILES for (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate is CC(=O)Cc1ccc(CO)c(F)c1.COC(=O)c1ccc([N+](=O)[O-])cc1F.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(CO)c(F)c1.O=C(CCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Cc1ccc(CO)c(F)c1.O=Cc1ccc(CC(=O)CCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1F.O=[N+]([O-])c1ccc(CO)c(F)c1.
What is the InChIKey of (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
The InChIKey is RBSCHNHYWWDFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.C21H15ClF4N2O2.C11H9ClF3N3.C10H11FO2.C8H6FNO4.C7H6FNO3.C7H8FNO/c2*22-15-2-1-3-16(10-15)28-17(11-20(27-28)21(24,25)26)6-7-18(30)8-13-4-5-14(12-29)19(23)9-13;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;1-7(13)4-8-2-3-9(6-12)10(11)5-8;1-14-8(11)6-3-2-5(10(12)13)4-7(6)9;8-7-3-6(9(11)12)2-1-5(7)4-10;8-7-3-6(9)2-1-5(7)4-10/h1-5,9-11,29H,6-8,12H2;1-5,9-12H,6-8H2;1-5H,6,16H2;2-3,5,12H,4,6H2,1H3;2-4H,1H3;1-3,10H,4H2;1-3,10H,4,9H2.
What are the key properties of (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate?
(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate has a molecular weight of 1848.90 g/mol, XLogP of 18.26, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 160580449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).