benzoic acid;2-fluoro-4-methylpyridine

C13H12FNO2 — CID 174435105

IUPACbenzoic acid;2-fluoro-4-methylpyridine
SMILESCc1ccnc(F)c1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6FN/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-8-6(7)4-5/h1-5H,(H,8,9);2-4H,1H3
InChIKeyVOUUSEXVFHWIFI-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.91
Rot. Bonds1

About benzoic acid;2-fluoro-4-methylpyridine

benzoic acid;2-fluoro-4-methylpyridine (PubChem CID 174435105) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is benzoic acid;2-fluoro-4-methylpyridine.

Molecular Properties

Compound Namebenzoic acid;2-fluoro-4-methylpyridine
PubChem CID174435105
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Namebenzoic acid;2-fluoro-4-methylpyridine
SMILESCc1ccnc(F)c1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H6FN/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-8-6(7)4-5/h1-5H,(H,8,9);2-4H,1H3
InChIKeyVOUUSEXVFHWIFI-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
benzoic acid;4-methylbenzoic acid
CID 71272637
benzoic acid;methanol
CID 67901482
ethane;2-fluoro-4-methylpyridine;3-methylpyridine
CID 143665793
3-methylbenzoic acid
CID 7418
4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
CID 63839631
benzoic acid;methanamine
CID 158244769
3-[(2-fluoropyridine-4-carbonyl)amino]-2-methylbenzoic acid
CID 61295104
benzoic acid;λ2-plumbane
CID 174927932
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
benzoic acid;trihydrate
CID 157398339

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-fluoro-4-methylpyridine?
The IUPAC name of benzoic acid;2-fluoro-4-methylpyridine (CID 174435105) is benzoic acid;2-fluoro-4-methylpyridine.
What is the SMILES notation for benzoic acid;2-fluoro-4-methylpyridine?
The canonical SMILES for benzoic acid;2-fluoro-4-methylpyridine is Cc1ccnc(F)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-fluoro-4-methylpyridine?
The InChIKey is VOUUSEXVFHWIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6FN/c8-7(9)6-4-2-1-3-5-6;1-5-2-3-8-6(7)4-5/h1-5H,(H,8,9);2-4H,1H3.
What are the key properties of benzoic acid;2-fluoro-4-methylpyridine?
benzoic acid;2-fluoro-4-methylpyridine has a molecular weight of 233.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-fluoro-4-methylpyridine is sourced from PubChem (CID 174435105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).