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

C17H10BrF3N2O — CID 5124565

IUPAC3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1Br)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10BrF3N2O/c18-15-7-2-1-4-11(15)8-12(10-22)16(24)23-14-6-3-5-13(9-14)17(19,20)21/h1-9H,(H,23,24)
InChIKeyMBYXJXQWHUSAAT-UHFFFAOYSA-N
MW395.18 g/mol
LogP5.01
Rot. Bonds3

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

3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 5124565) has the molecular formula C17H10BrF3N2O and a molecular weight of 395.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID5124565
Molecular FormulaC17H10BrF3N2O
Molecular Weight395.18 g/mol
Exact Mass393.99
IUPAC Name3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1Br)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10BrF3N2O/c18-15-7-2-1-4-11(15)8-12(10-22)16(24)23-14-6-3-5-13(9-14)17(19,20)21/h1-9H,(H,23,24)
InChIKeyMBYXJXQWHUSAAT-UHFFFAOYSA-N
XLogP5.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.18
LogP ≤ 55.01
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

2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5237781
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126247313
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3681525

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 5124565) is 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1ccccc1Br)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MBYXJXQWHUSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O/c18-15-7-2-1-4-11(15)8-12(10-22)16(24)23-14-6-3-5-13(9-14)17(19,20)21/h1-9H,(H,23,24).
What are the key properties of 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 395.18 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 5124565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).