(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C17H13BrF3NO2 — CID 1183443

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C17H13BrF3NO2/c1-24-15-8-6-11(10-13(15)18)7-9-16(23)22-14-5-3-2-4-12(14)17(19,20)21/h2-10H,1H3,(H,22,23)/b9-7+
InChIKeyYWFBZRUSIRFXJI-VQHVLOKHSA-N
MW400.19 g/mol
LogP5.13
Rot. Bonds4

About (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 1183443) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID1183443
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C17H13BrF3NO2/c1-24-15-8-6-11(10-13(15)18)7-9-16(23)22-14-5-3-2-4-12(14)17(19,20)21/h2-10H,1H3,(H,22,23)/b9-7+
InChIKeyYWFBZRUSIRFXJI-VQHVLOKHSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 5083479
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
CID 3609186
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 160975961
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55671893
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4574166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 1183443) is (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YWFBZRUSIRFXJI-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-24-15-8-6-11(10-13(15)18)7-9-16(23)22-14-5-3-2-4-12(14)17(19,20)21/h2-10H,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 400.19 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1183443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).