2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid

C11H8F3NO2 — CID 134629969

IUPAC2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESCc1c(CC(=O)O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6-8(4-10(16)17)2-7(5-15)3-9(6)11(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyCBQXDRVJQZVMDD-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.51
Rot. Bonds2

About 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid

2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 134629969) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID134629969
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESCc1c(CC(=O)O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6-8(4-10(16)17)2-7(5-15)3-9(6)11(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyCBQXDRVJQZVMDD-UHFFFAOYSA-N
XLogP2.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 134619967
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid (CID 134629969) is 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid is Cc1c(CC(=O)O)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CBQXDRVJQZVMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6-8(4-10(16)17)2-7(5-15)3-9(6)11(12,13)14/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid?
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 243.18 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 134629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).