2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid

C30H22Cl2F12N6O3 — CID 159487357

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESNCCc1ncc(C(F)(F)F)cc1Cl.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C15H10ClF6N3O.C8H8ClF3N2.C7H4F3NO2/c16-10-6-8(14(17,18)19)7-25-11(10)3-5-24-13(26)9-2-1-4-23-12(9)15(20,21)22;9-6-3-5(8(10,11)12)4-14-7(6)1-2-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-2,4,6-7H,3,5H2,(H,24,26);3-4H,1-2,13H2;1-3H,(H,12,13)
InChIKeyLXSZTBFYWJGXLZ-UHFFFAOYSA-N
MW813.43 g/mol
LogP8.19
Rot. Bonds7

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 159487357) has the molecular formula C30H22Cl2F12N6O3 and a molecular weight of 813.43 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID159487357
Molecular FormulaC30H22Cl2F12N6O3
Molecular Weight813.43 g/mol
Exact Mass812.09
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESNCCc1ncc(C(F)(F)F)cc1Cl.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C15H10ClF6N3O.C8H8ClF3N2.C7H4F3NO2/c16-10-6-8(14(17,18)19)7-25-11(10)3-5-24-13(26)9-2-1-4-23-12(9)15(20,21)22;9-6-3-5(8(10,11)12)4-14-7(6)1-2-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-2,4,6-7H,3,5H2,(H,24,26);3-4H,1-2,13H2;1-3H,(H,12,13)
InChIKeyLXSZTBFYWJGXLZ-UHFFFAOYSA-N
XLogP8.19
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.43
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[[2-(5-Chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118211440
6-[[[1-(3-Chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
CID 23626000
6-[[5-Carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
CID 58439743
6-(2-Chloro-5-(2-methyl-6-(trifluoromethyl)nicotinamido)phenyl)nicotinic acid
CID 66877818
4-[4-[[6-(3-Fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 90747327
5-Chloro-6-[1-[[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]cyclopropyl]pyridine-3-carboxylic acid
CID 117668274
N-[2-[3-chloro-5-(6-methylpyridin-3-yl)pyridin-2-yl]-2-fluoropropyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 117939649
4-[[2-(5-Chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118211396
4-[[2-(5-Chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118211458
4-[[5-Butan-2-yl-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118219028
4-[[5-(1-Chloroethyl)-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 123749757
2-(Difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carbonyl chloride;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
CID 126596575

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 159487357) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid is NCCc1ncc(C(F)(F)F)cc1Cl.O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1cccnc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is LXSZTBFYWJGXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6N3O.C8H8ClF3N2.C7H4F3NO2/c16-10-6-8(14(17,18)19)7-25-11(10)3-5-24-13(26)9-2-1-4-23-12(9)15(20,21)22;9-6-3-5(8(10,11)12)4-14-7(6)1-2-13;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-2,4,6-7H,3,5H2,(H,24,26);3-4H,1-2,13H2;1-3H,(H,12,13).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 813.43 g/mol, XLogP of 8.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 159487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).