2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide

C11H12BrClFNO — CID 149125323

IUPAC2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
SMILESCC(Br)C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12BrClFNO/c1-6(12)11(16)15-7(2)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)/t6?,7-/m0/s1
InChIKeyRAUCYSYWTQCDFQ-MLWJPKLSSA-N
MW308.58 g/mol
LogP3.44
Rot. Bonds3

About 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide

2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide (PubChem CID 149125323) has the molecular formula C11H12BrClFNO and a molecular weight of 308.58 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
PubChem CID149125323
Molecular FormulaC11H12BrClFNO
Molecular Weight308.58 g/mol
Exact Mass306.98
IUPAC Name2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
SMILESCC(Br)C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12BrClFNO/c1-6(12)11(16)15-7(2)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)/t6?,7-/m0/s1
InChIKeyRAUCYSYWTQCDFQ-MLWJPKLSSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
CID 83069851
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
CID 167941647
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide?
The IUPAC name of 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide (CID 149125323) is 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide is CC(Br)C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide?
The InChIKey is RAUCYSYWTQCDFQ-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H12BrClFNO/c1-6(12)11(16)15-7(2)8-3-4-9(13)10(14)5-8/h3-7H,1-2H3,(H,15,16)/t6?,7-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide?
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide has a molecular weight of 308.58 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 149125323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).