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

C10H13BrFN — CID 90679712

IUPAC2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Br)c1cccc(F)c1
InChIInChI=1S/C10H13BrFN/c1-13(2)7-10(11)8-4-3-5-9(12)6-8/h3-6,10H,7H2,1-2H3
InChIKeyLDXWXVVHXWZCEN-UHFFFAOYSA-N
MW246.12 g/mol
LogP2.82
Rot. Bonds3

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

2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine (PubChem CID 90679712) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine
PubChem CID90679712
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Br)c1cccc(F)c1
InChIInChI=1S/C10H13BrFN/c1-13(2)7-10(11)8-4-3-5-9(12)6-8/h3-6,10H,7H2,1-2H3
InChIKeyLDXWXVVHXWZCEN-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine (CID 90679712) is 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine is CN(C)CC(Br)c1cccc(F)c1.
What is the InChIKey of 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The InChIKey is LDXWXVVHXWZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-13(2)7-10(11)8-4-3-5-9(12)6-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine?
2-bromo-2-(3-fluorophenyl)-N,N-dimethylethanamine has a molecular weight of 246.12 g/mol, XLogP of 2.82, 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-fluorophenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 90679712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).