N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide

C13H16BrClFNO — CID 80666192

IUPACN-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCBr)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16BrClFNO/c1-9(2)17(7-6-14)13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,6-8H2,1-2H3
InChIKeyHUYGHSHMMMBZPI-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.65
Rot. Bonds5

About N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide

N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide (PubChem CID 80666192) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
PubChem CID80666192
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC NameN-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCBr)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H16BrClFNO/c1-9(2)17(7-6-14)13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,6-8H2,1-2H3
InChIKeyHUYGHSHMMMBZPI-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-(2,6-difluorophenyl)-N-propan-2-ylacetamide
CID 80666603
N-(2-bromoethyl)-2-(2,3-difluorophenyl)-N-propan-2-ylacetamide
CID 80666213
2-(2-chloro-6-fluorophenyl)-N-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]acetamide
CID 95322200
N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492455
2-(2-chloro-6-fluorophenyl)-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106609545
2-(2-chloro-6-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112704720
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylacetamide
CID 39359888
2-(2-chloro-6-fluorophenyl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methylacetamide
CID 95625361
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100698102
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100698139
N-(2-bromoethyl)-2,3-dichloro-N-propan-2-ylbenzamide
CID 80665677
N-(2-bromoethyl)-3-chloro-4-fluoro-N-propan-2-ylbenzamide
CID 82879335

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide?
The IUPAC name of N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide (CID 80666192) is N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide is CC(C)N(CCBr)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide?
The InChIKey is HUYGHSHMMMBZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-9(2)17(7-6-14)13(18)8-10-11(15)4-3-5-12(10)16/h3-5,9H,6-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide?
N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide has a molecular weight of 336.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-(2-chloro-6-fluorophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 80666192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).