4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid

C15H14F2N2O2 — CID 82737243

IUPAC4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid
SMILESCCc1cccnc1CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H14F2N2O2/c1-2-9-4-3-5-18-13(9)8-19-14-11(16)6-10(15(20)21)7-12(14)17/h3-7,19H,2,8H2,1H3,(H,20,21)
InChIKeyOWGVEJVOZSRBTC-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.23
Rot. Bonds5

About 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid

4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid (PubChem CID 82737243) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid
PubChem CID82737243
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid
SMILESCCc1cccnc1CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C15H14F2N2O2/c1-2-9-4-3-5-18-13(9)8-19-14-11(16)6-10(15(20)21)7-12(14)17/h3-7,19H,2,8H2,1H3,(H,20,21)
InChIKeyOWGVEJVOZSRBTC-UHFFFAOYSA-N
XLogP3.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-2-pyridinyl)methylamino]-6-fluorobenzoic acid
CID 82754906
2-[(3-ethyl-2-pyridinyl)methylamino]-3-methylbenzoic acid
CID 107112351
2-[(3-ethyl-2-pyridinyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554285
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
2-amino-5-[(3-ethyl-2-pyridinyl)methylamino]-4-fluorobenzamide
CID 82729877
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]-5-fluoro-4-methylbenzamide
CID 82733555
2,6-dichloro-1-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 106890669
3-chloro-2-[(3-ethyl-2-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 107062918
3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-4-fluorobenzamide
CID 82736523
N-[(3-ethyl-2-pyridinyl)methyl]-2-methylpyridin-4-amine
CID 113482648
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methoxybenzoic acid
CID 82735434

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid (CID 82737243) is 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid is CCc1cccnc1CNc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid?
The InChIKey is OWGVEJVOZSRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-2-9-4-3-5-18-13(9)8-19-14-11(16)6-10(15(20)21)7-12(14)17/h3-7,19H,2,8H2,1H3,(H,20,21).
What are the key properties of 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid?
4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid has a molecular weight of 292.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-pyridinyl)methylamino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 82737243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).