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

C91H117BrClF7N14O7 — CID 167668533

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

1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167668533) has the molecular formula C91H117BrClF7N14O7 and a molecular weight of 1767.37 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167668533
• Molecular Formula: C91H117BrClF7N14O7
• Molecular Weight: 1767.37 g/mol
• Exact Mass: 1764.80
• IUPAC Name: 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccc2F)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1ccccc1CC1(C#N)CCNCC1.Cl.FC(F)(F)c1ccccc1CBr.N#CC1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.O=C(O)c1cccnc1-c1ccncn1
• InChI: InChI=1S/C24H20F3N5O.C18H23FN2O2.C14H18N2.C11H18N2O2.C10H7N3O2.C8H6BrF3.6CH4.ClH/c25-24(26,27)19-6-2-1-4-17(19)14-23(15-28)8-12-32(13-9-23)22(33)18-5-3-10-30-21(18)20-7-11-29-16-31-20;1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-6-4-5-7-15(14)19;1-12-4-2-3-5-13(12)10-14(11-15)6-8-16-9-7-14;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;9-5-6-3-1-2-4-7(6)8(10,11)12;;;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;2-5,16H,6-10H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;6*1H4;1H
• InChIKey: IKLLNUGFDBWIBH-UHFFFAOYSA-N
• XLogP: 22.12
• TPSA: 301.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.37
LogP ≤ 5	22.12
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)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride (CID 167668533) is 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccc2F)CC1.CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cc1ccccc1CC1(C#N)CCNCC1.Cl.FC(F)(F)c1ccccc1CBr.N#CC1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.O=C(O)c1cccnc1-c1ccncn1.

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

The InChIKey is IKLLNUGFDBWIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O.C18H23FN2O2.C14H18N2.C11H18N2O2.C10H7N3O2.C8H6BrF3.6CH4.ClH/c25-24(26,27)19-6-2-1-4-17(19)14-23(15-28)8-12-32(13-9-23)22(33)18-5-3-10-30-21(18)20-7-11-29-16-31-20;1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-6-4-5-7-15(14)19;1-12-4-2-3-5-13(12)10-14(11-15)6-8-16-9-7-14;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;9-5-6-3-1-2-4-7(6)8(10,11)12;;;;;;;/h1-7,10-11,16H,8-9,12-14H2;4-7H,8-12H2,1-3H3;2-5,16H,6-10H2,1H3;9H,4-7H2,1-3H3;1-6H,(H,14,15);1-4H,5H2;6*1H4;1H.

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

1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1767.37 g/mol, XLogP of 22.12, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-2-(trifluoromethyl)benzene;tert-butyl 4-cyano-4-[(2-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;methane;4-[(2-methylphenyl)methyl]piperidine-4-carbonitrile;1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;2-pyrimidin-4-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167668533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).