4-(2-fluorophenyl)-3-isocyanobenzoic acid

C14H8FNO2 — CID 59781677

IUPAC4-(2-fluorophenyl)-3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)ccc1-c1ccccc1F
InChIInChI=1S/C14H8FNO2/c1-16-13-8-9(14(17)18)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,(H,17,18)
InChIKeyRRJIXWRGXHIQGH-UHFFFAOYSA-N
MW241.22 g/mol
LogP3.74
Rot. Bonds2

About 4-(2-fluorophenyl)-3-isocyanobenzoic acid

4-(2-fluorophenyl)-3-isocyanobenzoic acid (PubChem CID 59781677) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-isocyanobenzoic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-isocyanobenzoic acid
PubChem CID59781677
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name4-(2-fluorophenyl)-3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)ccc1-c1ccccc1F
InChIInChI=1S/C14H8FNO2/c1-16-13-8-9(14(17)18)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,(H,17,18)
InChIKeyRRJIXWRGXHIQGH-UHFFFAOYSA-N
XLogP3.74
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-isocyanobenzoic acid
CID 59847705
3,5-difluoro-4-(2-fluorophenyl)benzoic acid
CID 170919050
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
3-(2-bromophenyl)-4-fluorobenzoic acid
CID 107957461
4-(2-cyclobutylphenyl)-3-fluorobenzoic acid
CID 114605073
2-amino-3-(2-fluorophenyl)quinoline-7-carboxylic acid
CID 122688052
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid
CID 88553969
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
CID 170838792
2,6-bis(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313699
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
8-(2-fluoro-3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406535

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-isocyanobenzoic acid?
The IUPAC name of 4-(2-fluorophenyl)-3-isocyanobenzoic acid (CID 59781677) is 4-(2-fluorophenyl)-3-isocyanobenzoic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-3-isocyanobenzoic acid?
The canonical SMILES for 4-(2-fluorophenyl)-3-isocyanobenzoic acid is [C-]#[N+]c1cc(C(=O)O)ccc1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-isocyanobenzoic acid?
The InChIKey is RRJIXWRGXHIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c1-16-13-8-9(14(17)18)6-7-11(13)10-4-2-3-5-12(10)15/h2-8H,(H,17,18).
What are the key properties of 4-(2-fluorophenyl)-3-isocyanobenzoic acid?
4-(2-fluorophenyl)-3-isocyanobenzoic acid has a molecular weight of 241.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-isocyanobenzoic acid is sourced from PubChem (CID 59781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).