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

C11H8F3NO3 — CID 135743465

IUPAC2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-6-2-7(4-10(16)17)9(3-8(6)5-15)18-11(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyYTEAAXVVBGPLQJ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.39
Rot. Bonds3

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

2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135743465) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135743465
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-6-2-7(4-10(16)17)9(3-8(6)5-15)18-11(12,13)14/h2-3H,4H2,1H3,(H,16,17)
InChIKeyYTEAAXVVBGPLQJ-UHFFFAOYSA-N
XLogP2.39
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
2-[2-amino-6-cyano-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133094812
2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133095484
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid (CID 135743465) is 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid is Cc1cc(CC(=O)O)c(OC(F)(F)F)cc1C#N.
What is the InChIKey of 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is YTEAAXVVBGPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-6-2-7(4-10(16)17)9(3-8(6)5-15)18-11(12,13)14/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid?
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 259.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135743465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).