3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C12H6F6N2O — CID 137318970

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h1-4H,(H2,20,21)
InChIKeyPGZKKYMEBFZCMM-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.12
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 137318970) has the molecular formula C12H6F6N2O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID137318970
Molecular FormulaC12H6F6N2O
Molecular Weight308.18 g/mol
Exact Mass308.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h1-4H,(H2,20,21)
InChIKeyPGZKKYMEBFZCMM-UHFFFAOYSA-N
XLogP3.12
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.12
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'}

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
CID 103090905
(E)-2-cyano-3-(4-iodophenyl)prop-2-enamide
CID 843298
(E)-2-cyanobut-2-enamide
CID 88621085
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
(E)-2-cyano-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 57390634
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 137318970) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#CC(=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is PGZKKYMEBFZCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h1-4H,(H2,20,21).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 308.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 137318970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).