N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide

C16H14BrF2NO — CID 114313198

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide
SMILESO=C(Cc1cccc(F)c1F)NCc1cccc(CBr)c1
InChIInChI=1S/C16H14BrF2NO/c17-9-11-3-1-4-12(7-11)10-20-15(21)8-13-5-2-6-14(18)16(13)19/h1-7H,8-10H2,(H,20,21)
InChIKeyVHKSZOVYLWOCQD-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.72
Rot. Bonds5

About N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide

N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide (PubChem CID 114313198) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide
PubChem CID114313198
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide
SMILESO=C(Cc1cccc(F)c1F)NCc1cccc(CBr)c1
InChIInChI=1S/C16H14BrF2NO/c17-9-11-3-1-4-12(7-11)10-20-15(21)8-13-5-2-6-14(18)16(13)19/h1-7H,8-10H2,(H,20,21)
InChIKeyVHKSZOVYLWOCQD-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide 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-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
2-(2,3-difluorophenyl)-N-[(2-hydroxyphenyl)methyl]acetamide
CID 115687726
N-[[4-(bromomethyl)phenyl]methyl]-2-(2,6-difluorophenyl)acetamide
CID 107233811
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
2-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 38240797
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
N-(2-bromoprop-2-enyl)-2-(2,3-difluorophenyl)acetamide
CID 115686682
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
N-[(2-bromocyclopentyl)methyl]-2-(2,3-difluorophenyl)acetamide
CID 114313972
N-[(E)-4-aminobut-2-enyl]-2-(2,3-difluorophenyl)acetamide
CID 113414811
2-amino-N-[(2,3-difluorophenyl)methyl]acetamide
CID 82670923
2-(2-chloro-6-fluorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 63310904

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide (CID 114313198) is N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide is O=C(Cc1cccc(F)c1F)NCc1cccc(CBr)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide?
The InChIKey is VHKSZOVYLWOCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-9-11-3-1-4-12(7-11)10-20-15(21)8-13-5-2-6-14(18)16(13)19/h1-7H,8-10H2,(H,20,21).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide?
N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide has a molecular weight of 354.19 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide is sourced from PubChem (CID 114313198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).