1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine

C12H17BrFNO — CID 106646137

IUPAC1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine
SMILESCCC(C)(OC)C(N)c1cccc(Br)c1F
InChIInChI=1S/C12H17BrFNO/c1-4-12(2,16-3)11(15)8-6-5-7-9(13)10(8)14/h5-7,11H,4,15H2,1-3H3
InChIKeyYZNCKZHQJFJHON-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.40
Rot. Bonds4

About 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine

1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine (PubChem CID 106646137) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine
PubChem CID106646137
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine
SMILESCCC(C)(OC)C(N)c1cccc(Br)c1F
InChIInChI=1S/C12H17BrFNO/c1-4-12(2,16-3)11(15)8-6-5-7-9(13)10(8)14/h5-7,11H,4,15H2,1-3H3
InChIKeyYZNCKZHQJFJHON-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine (CID 106646137) is 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine is CCC(C)(OC)C(N)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine?
The InChIKey is YZNCKZHQJFJHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-4-12(2,16-3)11(15)8-6-5-7-9(13)10(8)14/h5-7,11H,4,15H2,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine?
1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine is sourced from PubChem (CID 106646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).