3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid

C11H8FNO2 — CID 164587320

IUPAC3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)c1c(C#N)ccc(F)c1C(=O)O
InChIInChI=1S/C11H8FNO2/c1-6(2)9-7(5-13)3-4-8(12)10(9)11(14)15/h3-4H,1H2,2H3,(H,14,15)
InChIKeySJMRAWFOMJDLQD-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.43
Rot. Bonds2

About 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid

3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid (PubChem CID 164587320) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid.

Molecular Properties

Compound Name3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
PubChem CID164587320
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)c1c(C#N)ccc(F)c1C(=O)O
InChIInChI=1S/C11H8FNO2/c1-6(2)9-7(5-13)3-4-8(12)10(9)11(14)15/h3-4H,1H2,2H3,(H,14,15)
InChIKeySJMRAWFOMJDLQD-UHFFFAOYSA-N
XLogP2.43
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
1,4-difluoro-2-methyl-3-prop-1-en-2-ylbenzene
CID 166532604
2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
CID 91881827
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
2,4-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 83410571
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
2-(2-cyano-4-fluorophenoxy)-6-fluorobenzoic acid
CID 107016444
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
3-bromo-6-fluorophthalic acid
CID 164890532

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid?
The IUPAC name of 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid (CID 164587320) is 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid.
What is the SMILES notation for 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid?
The canonical SMILES for 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid is C=C(C)c1c(C#N)ccc(F)c1C(=O)O.
What is the InChIKey of 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid?
The InChIKey is SJMRAWFOMJDLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-6(2)9-7(5-13)3-4-8(12)10(9)11(14)15/h3-4H,1H2,2H3,(H,14,15).
What are the key properties of 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid?
3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid has a molecular weight of 205.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid is sourced from PubChem (CID 164587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).