N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide

C18H17BrFNO — CID 55873125

IUPACN-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFNO/c1-2-10-21(13-14-6-4-3-5-7-14)18(22)12-15-8-9-17(20)16(19)11-15/h2-9,11H,1,10,12-13H2
InChIKeyWLNQHGTUDQVUAS-UHFFFAOYSA-N
MW362.24 g/mol
LogP4.35
Rot. Bonds6

About N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide

N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide (PubChem CID 55873125) has the molecular formula C18H17BrFNO and a molecular weight of 362.24 g/mol. Its IUPAC name is N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide
PubChem CID55873125
Molecular FormulaC18H17BrFNO
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC NameN-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFNO/c1-2-10-21(13-14-6-4-3-5-7-14)18(22)12-15-8-9-17(20)16(19)11-15/h2-9,11H,1,10,12-13H2
InChIKeyWLNQHGTUDQVUAS-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(3-bromo-4-fluorophenyl)-N-cyclopropylacetamide
CID 60526454
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
CID 56552612
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
N-benzyl-2-fluoro-N-prop-2-enylprop-2-enamide
CID 71369406
N-benzyl-3-hydroxy-N-prop-2-enylpent-4-enamide
CID 134893638
(E)-N-benzyl-4-phenyl-N-prop-2-enylbut-3-enamide
CID 66486277
N-[(4-fluorophenyl)methyl]-2-(2-methyl-3H-benzimidazol-5-yl)-N-prop-2-enylacetamide
CID 50982547
N,N-dibenzyl-2-naphthalen-2-ylacetamide
CID 16849652
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide?
The IUPAC name of N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide (CID 55873125) is N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide?
The canonical SMILES for N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide is C=CCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide?
The InChIKey is WLNQHGTUDQVUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO/c1-2-10-21(13-14-6-4-3-5-7-14)18(22)12-15-8-9-17(20)16(19)11-15/h2-9,11H,1,10,12-13H2.
What are the key properties of N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide?
N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide has a molecular weight of 362.24 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide is sourced from PubChem (CID 55873125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).