2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide

C16H10BrClF3NO — CID 4072285

IUPAC2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Br)=Cc1ccccc1
InChIInChI=1S/C16H10BrClF3NO/c17-13(8-10-4-2-1-3-5-10)15(23)22-11-6-7-14(18)12(9-11)16(19,20)21/h1-9H,(H,22,23)
InChIKeyCPSWVBIYZWLZCA-UHFFFAOYSA-N
MW404.61 g/mol
LogP5.73
Rot. Bonds3

About 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide

2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide (PubChem CID 4072285) has the molecular formula C16H10BrClF3NO and a molecular weight of 404.61 g/mol. Its IUPAC name is 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
PubChem CID4072285
Molecular FormulaC16H10BrClF3NO
Molecular Weight404.61 g/mol
Exact Mass402.96
IUPAC Name2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Br)=Cc1ccccc1
InChIInChI=1S/C16H10BrClF3NO/c17-13(8-10-4-2-1-3-5-10)15(23)22-11-6-7-14(18)12(9-11)16(19,20)21/h1-9H,(H,22,23)
InChIKeyCPSWVBIYZWLZCA-UHFFFAOYSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
CID 2328970
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
CID 2328969
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-fluorophenyl)oxamide
CID 108515782
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-pyridin-2-yloxamide
CID 108515817
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 727661
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenyl-1-(trifluoromethyl)urea
CID 154269683
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858894
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide (CID 4072285) is 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Br)=Cc1ccccc1.
What is the InChIKey of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The InChIKey is CPSWVBIYZWLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF3NO/c17-13(8-10-4-2-1-3-5-10)15(23)22-11-6-7-14(18)12(9-11)16(19,20)21/h1-9H,(H,22,23).
What are the key properties of 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 404.61 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4072285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).