(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide

C18H17BrFNO — CID 7860851

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
SMILESCc1ccccc1[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C18H17BrFNO/c1-12-5-3-4-6-16(12)13(2)21-18(22)10-7-14-11-15(19)8-9-17(14)20/h3-11,13H,1-2H3,(H,21,22)/b10-7+/t13-/m0/s1
InChIKeyGQYYVNQFBRRAEY-RSPDNQDQSA-N
MW362.24 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide (PubChem CID 7860851) 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-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
PubChem CID7860851
Molecular FormulaC18H17BrFNO
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
SMILESCc1ccccc1[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C18H17BrFNO/c1-12-5-3-4-6-16(12)13(2)21-18(22)10-7-14-11-15(19)8-9-17(14)20/h3-11,13H,1-2H3,(H,21,22)/b10-7+/t13-/m0/s1
InChIKeyGQYYVNQFBRRAEY-RSPDNQDQSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.79
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

3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
N-[1-(2-methylphenyl)ethyl]but-2-enamide
CID 78906695
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
5-bromo-2-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 65311896
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115629944
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide (CID 7860851) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide is Cc1ccccc1[C@H](C)NC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is GQYYVNQFBRRAEY-RSPDNQDQSA-N. The full InChI is InChI=1S/C18H17BrFNO/c1-12-5-3-4-6-16(12)13(2)21-18(22)10-7-14-11-15(19)8-9-17(14)20/h3-11,13H,1-2H3,(H,21,22)/b10-7+/t13-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 362.24 g/mol, XLogP of 4.79, 4 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-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 7860851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).