2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid

C11H8F3NO2 — CID 134628107

IUPAC2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO2/c1-6-2-7(4-10(16)17)9(11(12,13)14)3-8(6)5-15/h2-3H,4H2,1H3,(H,16,17)
InChIKeyNGBQNTLCVGRWMH-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.51
Rot. Bonds2

About 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid

2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 134628107) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
PubChem CID134628107
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO2/c1-6-2-7(4-10(16)17)9(11(12,13)14)3-8(6)5-15/h2-3H,4H2,1H3,(H,16,17)
InChIKeyNGBQNTLCVGRWMH-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

4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
CID 119020913
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
2-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66523493
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid (CID 134628107) is 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid is Cc1cc(CC(=O)O)c(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is NGBQNTLCVGRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6-2-7(4-10(16)17)9(11(12,13)14)3-8(6)5-15/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid?
2-[4-cyano-5-methyl-2-(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-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 134628107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).