2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine

C10H12BrClFN — CID 10468896

IUPAC2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Br)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12BrClFN/c1-14(2)6-8(11)7-3-4-10(13)9(12)5-7/h3-5,8H,6H2,1-2H3
InChIKeyIIKMIRXOQRCUOR-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.48
Rot. Bonds3

About 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine

2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine (PubChem CID 10468896) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine
PubChem CID10468896
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC Name2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Br)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12BrClFN/c1-14(2)6-8(11)7-3-4-10(13)9(12)5-7/h3-5,8H,6H2,1-2H3
InChIKeyIIKMIRXOQRCUOR-UHFFFAOYSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.48
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

(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53317168
Phenethylamine, m-chloro-N,N-dimethyl-
CID 176469
1-(1-Bromoethyl)-3-chloro-2-fluorobenzene
CID 75481437
I(2)-Bromo-4-fluoro-N,N-dimethylbenzeneethanamine
CID 10444581
2-bromo-2-(4-chlorophenyl)-N,N-dimethylethanamine
CID 90679711
2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine
CID 90679712
2-bromo-2-(3-chlorophenyl)-N,N-dimethylethanamine
CID 90679713
2-bromo-2-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 90679718
2-bromo-2-(4-chloro-3-methylphenyl)-N,N-dimethylethanamine
CID 90679720
2-bromo-2-(4-bromo-3-chlorophenyl)-N,N-dimethylethanamine
CID 90679721
5-(3-chloro-2-fluorophenyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 91087110
4-(1-Bromoethyl)-2-chloro-1-fluorobenzene
CID 43141468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine (CID 10468896) is 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine is CN(C)CC(Br)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine?
The InChIKey is IIKMIRXOQRCUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFN/c1-14(2)6-8(11)7-3-4-10(13)9(12)5-7/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine?
2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine has a molecular weight of 280.57 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-chloro-4-fluorophenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 10468896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).