4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid

C17H12FNO2 — CID 54138523

IUPAC4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid
SMILESCC=Cc1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1
InChIInChI=1S/C17H12FNO2/c1-2-3-11-4-6-12(7-5-11)15-14(17(20)21)9-8-13(10-19)16(15)18/h2-9H,1H3,(H,20,21)
InChIKeyNZKSQHJQCQOCMM-UHFFFAOYSA-N
MW281.29 g/mol
LogP4.10
Rot. Bonds3

About 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid

4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid (PubChem CID 54138523) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid.

Molecular Properties

Compound Name4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid
PubChem CID54138523
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid
SMILESCC=Cc1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1
InChIInChI=1S/C17H12FNO2/c1-2-3-11-4-6-12(7-5-11)15-14(17(20)21)9-8-13(10-19)16(15)18/h2-9H,1H3,(H,20,21)
InChIKeyNZKSQHJQCQOCMM-UHFFFAOYSA-N
XLogP4.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-3-fluoro-2-[4-[(E)-1-fluorohex-1-enyl]phenyl]benzoic acid
CID 70028025
3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
CID 121004994
4-cyano-3-phenylphthalic acid
CID 151383359
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
4-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
CID 67711004
2-cyano-5-methylbenzoic acid
CID 66570727
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
4-prop-1-enylbenzonitrile
CID 68719840
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid?
The IUPAC name of 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid (CID 54138523) is 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid.
What is the SMILES notation for 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid?
The canonical SMILES for 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid is CC=Cc1ccc(-c2c(C(=O)O)ccc(C#N)c2F)cc1.
What is the InChIKey of 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid?
The InChIKey is NZKSQHJQCQOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c1-2-3-11-4-6-12(7-5-11)15-14(17(20)21)9-8-13(10-19)16(15)18/h2-9H,1H3,(H,20,21).
What are the key properties of 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid?
4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-2-(4-prop-1-enylphenyl)benzoic acid is sourced from PubChem (CID 54138523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).