N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide

C13H16BrF2NO2 — CID 103208559

IUPACN-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCOCC(F)F
InChIInChI=1S/C13H16BrF2NO2/c1-17(8-10-2-4-11(14)5-3-10)13(18)6-7-19-9-12(15)16/h2-5,12H,6-9H2,1H3
InChIKeyBXKOKEJATRYCIK-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.08
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide

N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide (PubChem CID 103208559) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
PubChem CID103208559
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)CCOCC(F)F
InChIInChI=1S/C13H16BrF2NO2/c1-17(8-10-2-4-11(14)5-3-10)13(18)6-7-19-9-12(15)16/h2-5,12H,6-9H2,1H3
InChIKeyBXKOKEJATRYCIK-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 78848085
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-bromophenyl)methyl]-2-[4-(difluoromethoxy)phenyl]-N-methylacetamide
CID 78807837
N-[(4-aminophenyl)methyl]-3-(2,2-difluoroethoxy)-N-ethylpropanamide
CID 103205538
5-amino-N-[(4-bromophenyl)methyl]-N-methylhexanamide
CID 82851243
N-[(4-aminophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62589156
N-[(4-bromophenyl)methyl]-N-methyldecanamide
CID 65428442
N-[(4-bromophenyl)methyl]-N-methyloctanamide
CID 63531159
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116
3-(4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 55997454
N-[(4-bromophenyl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 60731305

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide (CID 103208559) is N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide is CN(Cc1ccc(Br)cc1)C(=O)CCOCC(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The InChIKey is BXKOKEJATRYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-17(8-10-2-4-11(14)5-3-10)13(18)6-7-19-9-12(15)16/h2-5,12H,6-9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide?
N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide has a molecular weight of 336.18 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide is sourced from PubChem (CID 103208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).