1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride

C92H116BrClF10N14O7 — CID 167589455

About 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167589455) has the molecular formula C92H116BrClF10N14O7 and a molecular weight of 1835.37 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167589455
• Molecular Formula: C92H116BrClF10N14O7
• Molecular Weight: 1835.37 g/mol
• Exact Mass: 1832.79
• IUPAC Name: 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1cc(F)ccc1CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(F)ccc1CC1(C#N)CCNCC1.Cl.Fc1ccc(CBr)c(C(F)(F)F)c1.N#CC1(Cc2ccc(F)cc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C24H19F4N5O.C19H25FN2O2.C14H17FN2.C11H18N2O2.C10H7N3O2.C8H5BrF4.6CH4.ClH/c25-17-4-3-16(19(12-17)24(26,27)28)13-23(14-29)6-10-33(11-7-23)22(34)18-2-1-8-31-21(18)20-5-9-30-15-32-20;1-14-11-16(20)6-5-15(14)12-19(13-21)7-9-22(10-8-19)17(23)24-18(2,3)4;1-11-8-13(15)3-2-12(11)9-14(10-16)4-6-17-7-5-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-4-5-1-2-6(10)3-7(5)8(11,12)13;;;;;;;/h1-5,8-9,12,15H,6-7,10-11,13H2;5-6,11H,7-10,12H2,1-4H3;2-3,8,17H,4-7,9H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-3H,4H2;6*1H4;1H
• InChIKey: OTZOLEPCBVIBFC-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 301.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.37
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167589455) is 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1cc(F)ccc1CC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(F)ccc1CC1(C#N)CCNCC1.Cl.Fc1ccc(CBr)c(C(F)(F)F)c1.N#CC1(Cc2ccc(F)cc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.O=C(O)c1cccnc1-c1ccncn1.

What is the InChIKey of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The InChIKey is OTZOLEPCBVIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O.C19H25FN2O2.C14H17FN2.C11H18N2O2.C10H7N3O2.C8H5BrF4.6CH4.ClH/c25-17-4-3-16(19(12-17)24(26,27)28)13-23(14-29)6-10-33(11-7-23)22(34)18-2-1-8-31-21(18)20-5-9-30-15-32-20;1-14-11-16(20)6-5-15(14)12-19(13-21)7-9-22(10-8-19)17(23)24-18(2,3)4;1-11-8-13(15)3-2-12(11)9-14(10-16)4-6-17-7-5-14;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;14-10(15)7-2-1-4-12-9(7)8-3-5-11-6-13-8;9-4-5-1-2-6(10)3-7(5)8(11,12)13;;;;;;;/h1-5,8-9,12,15H,6-7,10-11,13H2;5-6,11H,7-10,12H2,1-4H3;2-3,8,17H,4-7,9H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-3H,4H2;6*1H4;1H.

What are the key properties of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1835.37 g/mol, XLogP of 22.84, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(4-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;4-[(4-fluoro-2-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167589455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).