3-(1-cyanoethyl)-5-fluorobenzoic acid

C10H8FNO2 — CID 130135358

IUPAC3-(1-cyanoethyl)-5-fluorobenzoic acid
SMILESCC(C#N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C10H8FNO2/c1-6(5-12)7-2-8(10(13)14)4-9(11)3-7/h2-4,6H,1H3,(H,13,14)
InChIKeyAYZMOHBRCJTBEZ-UHFFFAOYSA-N
MW193.18 g/mol
LogP2.15
Rot. Bonds2

About 3-(1-cyanoethyl)-5-fluorobenzoic acid

3-(1-cyanoethyl)-5-fluorobenzoic acid (PubChem CID 130135358) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 3-(1-cyanoethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-cyanoethyl)-5-fluorobenzoic acid
PubChem CID130135358
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name3-(1-cyanoethyl)-5-fluorobenzoic acid
SMILESCC(C#N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C10H8FNO2/c1-6(5-12)7-2-8(10(13)14)4-9(11)3-7/h2-4,6H,1H3,(H,13,14)
InChIKeyAYZMOHBRCJTBEZ-UHFFFAOYSA-N
XLogP2.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-5-propan-2-ylphenyl)propanenitrile
CID 84771980
3-(1,2-diaminoethyl)-5-fluorobenzoic acid
CID 77130837
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid
CID 164527252
3,5-di(propan-2-yl)benzoic acid
CID 11958988
(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
3-fluoro-5-[methyl(propan-2-yl)amino]benzoic acid
CID 130985573
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
3-(1-carboxyethylamino)-5-fluorobenzoic acid
CID 82539663
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
CID 144826578
CID 144826578

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(1-cyanoethyl)-5-fluorobenzoic acid (CID 130135358) is 3-(1-cyanoethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(1-cyanoethyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(1-cyanoethyl)-5-fluorobenzoic acid is CC(C#N)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(1-cyanoethyl)-5-fluorobenzoic acid?
The InChIKey is AYZMOHBRCJTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-6(5-12)7-2-8(10(13)14)4-9(11)3-7/h2-4,6H,1H3,(H,13,14).
What are the key properties of 3-(1-cyanoethyl)-5-fluorobenzoic acid?
3-(1-cyanoethyl)-5-fluorobenzoic acid has a molecular weight of 193.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 130135358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).