4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid

C13H15F3N2O3 — CID 119181552

IUPAC4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-6-18(8-13(14,15)16)11(19)9-4-5-17-10(7-9)12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyMYBSRFBOMAVQHQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.58
Rot. Bonds6

About 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid

4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119181552) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID119181552
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-6-18(8-13(14,15)16)11(19)9-4-5-17-10(7-9)12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyMYBSRFBOMAVQHQ-UHFFFAOYSA-N
XLogP2.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 78883116
4-[butyl(cyclopropyl)carbamoyl]pyridine-2-carboxylic acid
CID 113263115
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 78883501
N-butyl-N-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78884593
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 54906063
2-N,2-N,4-N,4-N-tetrapropylpyridine-2,4-dicarboxamide
CID 109090449
4-[bis(2-methoxyethyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730064
2-(dimethylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 103857495
N-butyl-4-(difluoromethoxy)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 55661909
4-[ethyl(2,2,2-trifluoroethyl)amino]pyridine-2-carboxylic acid
CID 55009203
N-butyl-6-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 62235473
2-bromo-N-butyl-N-ethylpyridine-4-carboxamide
CID 103751876

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid (CID 119181552) is 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is MYBSRFBOMAVQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-3-6-18(8-13(14,15)16)11(19)9-4-5-17-10(7-9)12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid?
4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119181552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).