2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F3NO2 — CID 57364308

IUPAC2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-5H,(H,16,17)
InChIKeyMQCSSBMRTDMRCX-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.70
Rot. Bonds2

About 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 57364308) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID57364308
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-5H,(H,16,17)
InChIKeyMQCSSBMRTDMRCX-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 57364308) is 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is N#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MQCSSBMRTDMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-5H,(H,16,17).
What are the key properties of 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 241.17 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57364308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).