2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid

C13H10ClFN2O2 — CID 114198674

IUPAC2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O2/c14-10-4-3-8(6-11(10)15)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19)
InChIKeyBHIKOGMTNRPEED-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.18
Rot. Bonds4

About 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid

2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid (PubChem CID 114198674) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid
PubChem CID114198674
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O2/c14-10-4-3-8(6-11(10)15)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19)
InChIKeyBHIKOGMTNRPEED-UHFFFAOYSA-N
XLogP3.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-5-methylanilino)methyl]pyridine-3-carboxylic acid
CID 114198744
2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
CID 114198763
4-chloro-3-fluoro-N-(quinolin-6-ylmethyl)aniline
CID 61470243
2-[(3-fluoro-2-iodoanilino)methyl]pyridine-3-carboxylic acid
CID 114260572
2-[2-(4-chloroanilino)-2-oxoethyl]pyridine-3-carboxylic acid
CID 71428500
2-fluoro-4-(quinolin-8-ylmethylamino)benzoic acid
CID 147944302
2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
CID 62741745
N-benzyl-2-(4-chloro-3-fluoroanilino)acetamide
CID 61062398
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-[(2,4-dichloro-5-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63653408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid (CID 114198674) is 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CNc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid?
The InChIKey is BHIKOGMTNRPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-10-4-3-8(6-11(10)15)17-7-12-9(13(18)19)2-1-5-16-12/h1-6,17H,7H2,(H,18,19).
What are the key properties of 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid?
2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid has a molecular weight of 280.69 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluoroanilino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).