3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F3NO2 — CID 169461005

IUPAC3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C=CC(=O)O
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-8(6-15)7(5-9)2-4-10(16)17/h1-5H,(H,16,17)
InChIKeyRVVBTGDTYKUPAD-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.67
Rot. Bonds2

About 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 169461005) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID169461005
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C=CC(=O)O
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-8(6-15)7(5-9)2-4-10(16)17/h1-5H,(H,16,17)
InChIKeyRVVBTGDTYKUPAD-UHFFFAOYSA-N
XLogP2.67
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)benzonitrile
CID 169464354
tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
CID 83971109
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313346
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
(E)-3-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000123
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000180

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 169461005) is 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid is N#Cc1ccc(C(F)(F)F)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is RVVBTGDTYKUPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-8(6-15)7(5-9)2-4-10(16)17/h1-5H,(H,16,17).
What are the key properties of 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 241.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).