2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid

C11H10FNO2 — CID 171559885

IUPAC2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid
SMILESCc1c(C#N)cccc1C(C)(F)C(=O)O
InChIInChI=1S/C11H10FNO2/c1-7-8(6-13)4-3-5-9(7)11(2,12)10(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyINTGZDHGDFLONR-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.14
Rot. Bonds2

About 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid

2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid (PubChem CID 171559885) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid
PubChem CID171559885
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid
SMILESCc1c(C#N)cccc1C(C)(F)C(=O)O
InChIInChI=1S/C11H10FNO2/c1-7-8(6-13)4-3-5-9(7)11(2,12)10(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyINTGZDHGDFLONR-UHFFFAOYSA-N
XLogP2.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid
CID 166132516
2-benzoyl-3-(trifluoromethyl)benzonitrile
CID 154239239
2-(3-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 171559889
2-(2-cyano-6-methylphenyl)sulfanyl-2-methylpropanoic acid
CID 107109058
2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
CID 151389625
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
2-(2-hydroxypropan-2-yl)benzonitrile
CID 67754511
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170824026
2-(2,5-dimethylphenyl)-2-fluoropropanoic acid
CID 105425199
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid?
The IUPAC name of 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid (CID 171559885) is 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid is Cc1c(C#N)cccc1C(C)(F)C(=O)O.
What is the InChIKey of 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid?
The InChIKey is INTGZDHGDFLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-8(6-13)4-3-5-9(7)11(2,12)10(14)15/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid?
2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid has a molecular weight of 207.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid is sourced from PubChem (CID 171559885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).