2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate

C21H18F6N2O4 — CID 162153894

IUPAC2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc(C(F)(F)F)c1.O=C(O)c1cc(C2CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2.C10H8F3NO2/c1-17-10(16)7-4-8(6-2-3-6)15-9(5-7)11(12,13)14;11-10(12,13)8-4-6(9(15)16)3-7(14-8)5-1-2-5/h4-6H,2-3H2,1H3;3-5H,1-2H2,(H,15,16)
InChIKeyZLOKQNQFMWNQJC-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.44
Rot. Bonds4

About 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate

2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 162153894) has the molecular formula C21H18F6N2O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Name2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID162153894
Molecular FormulaC21H18F6N2O4
Molecular Weight476.37 g/mol
Exact Mass476.12
IUPAC Name2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc(C(F)(F)F)c1.O=C(O)c1cc(C2CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2.C10H8F3NO2/c1-17-10(16)7-4-8(6-2-3-6)15-9(5-7)11(12,13)14;11-10(12,13)8-4-6(9(15)16)3-7(14-8)5-1-2-5/h4-6H,2-3H2,1H3;3-5H,1-2H2,(H,15,16)
InChIKeyZLOKQNQFMWNQJC-UHFFFAOYSA-N
XLogP5.44
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 134633989
2-cyclopropyl-4-ethyl-6-(trifluoromethyl)pyridine
CID 162614408
1-[1-[2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]piperidine-2,6-dione
CID 154852674
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
methyl 2,6-dicyclopropyl-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 176565701
methyl 4-cyclopropyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66285751
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
6-(trifluoromethyl)pyridine-2,4-dicarboxylic acid
CID 130114973
methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
CID 166552654
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 165493421
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
methyl 2-chloro-6-cyclopropyl-3-fluoropyridine-4-carboxylate
CID 131511463

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate (CID 162153894) is 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(C2CC2)nc(C(F)(F)F)c1.O=C(O)c1cc(C2CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is ZLOKQNQFMWNQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2.C10H8F3NO2/c1-17-10(16)7-4-8(6-2-3-6)15-9(5-7)11(12,13)14;11-10(12,13)8-4-6(9(15)16)3-7(14-8)5-1-2-5/h4-6H,2-3H2,1H3;3-5H,1-2H2,(H,15,16).
What are the key properties of 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate?
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 476.37 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 162153894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).