2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid

C11H6F3NO3 — CID 119007173

IUPAC2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)10-7(5-16)2-1-6(3-9(17)18)8(10)4-15/h1-2,5H,3H2,(H,17,18)
InChIKeyYODYUVYCJIPVBA-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.02
Rot. Bonds3

About 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid

2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 119007173) has the molecular formula C11H6F3NO3 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID119007173
Molecular FormulaC11H6F3NO3
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)ccc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)10-7(5-16)2-1-6(3-9(17)18)8(10)4-15/h1-2,5H,3H2,(H,17,18)
InChIKeyYODYUVYCJIPVBA-UHFFFAOYSA-N
XLogP2.02
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 118799910
2-cyano-4-formyl-3-(trifluoromethyl)benzamide
CID 171011932
2-(3-cyano-2-ethyl-4-formylphenyl)acetic acid
CID 135742901
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
CID 118805494
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
CID 134652030
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
CID 119021513
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid (CID 119007173) is 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid is N#Cc1c(CC(=O)O)ccc(C=O)c1C(F)(F)F.
What is the InChIKey of 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YODYUVYCJIPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3/c12-11(13,14)10-7(5-16)2-1-6(3-9(17)18)8(10)4-15/h1-2,5H,3H2,(H,17,18).
What are the key properties of 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid?
2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 257.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 119007173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).