1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine

C12H17BrFNO — CID 82962819

IUPAC1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine
SMILESCC(C)CONC(C)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO/c1-8(2)7-16-15-9(3)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyAKKVVNQXNOAYEX-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine

1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine (PubChem CID 82962819) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine
PubChem CID82962819
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine
SMILESCC(C)CONC(C)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO/c1-8(2)7-16-15-9(3)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyAKKVVNQXNOAYEX-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine (CID 82962819) is 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine is CC(C)CONC(C)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine?
The InChIKey is AKKVVNQXNOAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-8(2)7-16-15-9(3)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine?
1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine has a molecular weight of 290.18 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-(2-methylpropoxy)ethanamine is sourced from PubChem (CID 82962819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).