(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H10F6N2O — CID 124661249

IUPAC(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O/c19-17(20,21)13-6-4-11(5-7-13)8-12(10-25)16(27)26-15-3-1-2-14(9-15)18(22,23)24/h1-9H,(H,26,27)/b12-8-
InChIKeyOBRCYEVQVHFRLH-WQLSENKSSA-N
MW384.28 g/mol
LogP5.27
Rot. Bonds3

About (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 124661249) has the molecular formula C18H10F6N2O and a molecular weight of 384.28 g/mol. Its IUPAC name is (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID124661249
Molecular FormulaC18H10F6N2O
Molecular Weight384.28 g/mol
Exact Mass384.07
IUPAC Name(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O/c19-17(20,21)13-6-4-11(5-7-13)8-12(10-25)16(27)26-15-3-1-2-14(9-15)18(22,23)24/h1-9H,(H,26,27)/b12-8-
InChIKeyOBRCYEVQVHFRLH-WQLSENKSSA-N
XLogP5.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.27
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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Related Compounds

(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 76871106
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6129619
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126247313
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 124661249) is (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OBRCYEVQVHFRLH-WQLSENKSSA-N. The full InChI is InChI=1S/C18H10F6N2O/c19-17(20,21)13-6-4-11(5-7-13)8-12(10-25)16(27)26-15-3-1-2-14(9-15)18(22,23)24/h1-9H,(H,26,27)/b12-8-.
What are the key properties of (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 124661249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).