4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid

C11H8FNO2 — CID 170799929

IUPAC4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
SMILESN#CCC=Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H8FNO2/c12-10-7-8(3-1-2-6-13)4-5-9(10)11(14)15/h1,3-5,7H,2H2,(H,14,15)
InChIKeyZWXUSDLDPIHKEW-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.45
Rot. Bonds3

About 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid

4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid (PubChem CID 170799929) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
PubChem CID170799929
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
SMILESN#CCC=Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H8FNO2/c12-10-7-8(3-1-2-6-13)4-5-9(10)11(14)15/h1,3-5,7H,2H2,(H,14,15)
InChIKeyZWXUSDLDPIHKEW-UHFFFAOYSA-N
XLogP2.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
CID 170800686
4-(3-cyanoprop-1-enyl)pyridine-2-carboxylic acid
CID 170799753
4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile
CID 170800010
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 170800668
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 170799423
2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
CID 170800329
4-(3-cyanoprop-1-enyl)benzamide
CID 170799783
2-(3-cyanoprop-1-enyl)pyridine-4-carboxylic acid
CID 170799749

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid (CID 170799929) is 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid is N#CCC=Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid?
The InChIKey is ZWXUSDLDPIHKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c12-10-7-8(3-1-2-6-13)4-5-9(10)11(14)15/h1,3-5,7H,2H2,(H,14,15).
What are the key properties of 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid?
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid has a molecular weight of 205.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid is sourced from PubChem (CID 170799929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).