(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

C18H17BrFNO — CID 8759989

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C18H17BrFNO/c1-11-8-12(2)18(13(3)9-11)21-17(22)7-4-14-10-15(19)5-6-16(14)20/h4-10H,1-3H3,(H,21,22)/b7-4+
InChIKeyLVAUMGACQKQQRS-QPJJXVBHSA-N
MW362.24 g/mol
LogP5.17
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 8759989) has the molecular formula C18H17BrFNO and a molecular weight of 362.24 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID8759989
Molecular FormulaC18H17BrFNO
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1
InChIInChI=1S/C18H17BrFNO/c1-11-8-12(2)18(13(3)9-11)21-17(22)7-4-14-10-15(19)5-6-16(14)20/h4-10H,1-3H3,(H,21,22)/b7-4+
InChIKeyLVAUMGACQKQQRS-QPJJXVBHSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.17
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

(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 7860851
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26469398

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 8759989) is (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C=C/c2cc(Br)ccc2F)c(C)c1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is LVAUMGACQKQQRS-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17BrFNO/c1-11-8-12(2)18(13(3)9-11)21-17(22)7-4-14-10-15(19)5-6-16(14)20/h4-10H,1-3H3,(H,21,22)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 362.24 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 8759989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).