4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid

C13H10FNO2 — CID 104738752

IUPAC4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccncc1F
InChIInChI=1S/C13H10FNO2/c1-8-6-9(13(16)17)2-3-10(8)11-4-5-15-7-12(11)14/h2-7H,1H3,(H,16,17)
InChIKeyMRRSLENQRNIPSN-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.89
Rot. Bonds2

About 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid

4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid (PubChem CID 104738752) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid
PubChem CID104738752
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Name4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccncc1F
InChIInChI=1S/C13H10FNO2/c1-8-6-9(13(16)17)2-3-10(8)11-4-5-15-7-12(11)14/h2-7H,1H3,(H,16,17)
InChIKeyMRRSLENQRNIPSN-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-(3-fluoro-4-pyridinyl)benzoic acid
CID 107989864
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
CID 123301985
1-bromo-5-(3-fluoro-4-pyridinyl)pyrrole-3-carboxylic acid
CID 141184595
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-chloro-2-(3-methyl-4-pyridinyl)benzoic acid
CID 107989750
3-(3-fluoro-4-pyridinyl)-5-nitrobenzoic acid
CID 113447379
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate
CID 163415091
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
5-(3-fluoro-4-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 131555755

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid?
The IUPAC name of 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid (CID 104738752) is 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccncc1F.
What is the InChIKey of 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid?
The InChIKey is MRRSLENQRNIPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-8-6-9(13(16)17)2-3-10(8)11-4-5-15-7-12(11)14/h2-7H,1H3,(H,16,17).
What are the key properties of 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid?
4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid has a molecular weight of 231.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid is sourced from PubChem (CID 104738752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).