2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid

C12H10F3NO3 — CID 135743043

IUPAC2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
SMILESCCc1c(C#N)cc(OC(F)(F)F)cc1CC(=O)O
InChIInChI=1S/C12H10F3NO3/c1-2-10-7(5-11(17)18)3-9(4-8(10)6-16)19-12(13,14)15/h3-4H,2,5H2,1H3,(H,17,18)
InChIKeyJYVYKBSGPKCZPD-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.65
Rot. Bonds4

About 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid

2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135743043) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135743043
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
SMILESCCc1c(C#N)cc(OC(F)(F)F)cc1CC(=O)O
InChIInChI=1S/C12H10F3NO3/c1-2-10-7(5-11(17)18)3-9(4-8(10)6-16)19-12(13,14)15/h3-4H,2,5H2,1H3,(H,17,18)
InChIKeyJYVYKBSGPKCZPD-UHFFFAOYSA-N
XLogP2.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid (CID 135743043) is 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid is CCc1c(C#N)cc(OC(F)(F)F)cc1CC(=O)O.
What is the InChIKey of 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is JYVYKBSGPKCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-10-7(5-11(17)18)3-9(4-8(10)6-16)19-12(13,14)15/h3-4H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid?
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 273.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135743043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).