6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H7F8NO5 — CID 88600987

IUPAC6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1OCC(F)(F)F
InChIInChI=1S/C12H7F8NO5/c1-25-10(24)3-5(8(13)14)21-7(12(18,19)20)4(9(22)23)6(3)26-2-11(15,16)17/h8H,2H2,1H3,(H,22,23)
InChIKeyWTTLXVBIHBOOPC-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.46
Rot. Bonds5

About 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 88600987) has the molecular formula C12H7F8NO5 and a molecular weight of 397.17 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID88600987
Molecular FormulaC12H7F8NO5
Molecular Weight397.17 g/mol
Exact Mass397.02
IUPAC Name6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1OCC(F)(F)F
InChIInChI=1S/C12H7F8NO5/c1-25-10(24)3-5(8(13)14)21-7(12(18,19)20)4(9(22)23)6(3)26-2-11(15,16)17/h8H,2H2,1H3,(H,22,23)
InChIKeyWTTLXVBIHBOOPC-UHFFFAOYSA-N
XLogP3.46
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
4-ethoxy-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 56606193
methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668876
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 14013943
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813994

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 88600987) is 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)O)c1OCC(F)(F)F.
What is the InChIKey of 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is WTTLXVBIHBOOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F8NO5/c1-25-10(24)3-5(8(13)14)21-7(12(18,19)20)4(9(22)23)6(3)26-2-11(15,16)17/h8H,2H2,1H3,(H,22,23).
What are the key properties of 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 397.17 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 88600987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).