3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine

C12H17BrFNO — CID 57025406

IUPAC3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine
SMILESCC(C)(CCN)OCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyIXGRISSRKFASHL-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.23
Rot. Bonds5

About 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine

3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine (PubChem CID 57025406) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine
PubChem CID57025406
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine
SMILESCC(C)(CCN)OCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyIXGRISSRKFASHL-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine (CID 57025406) is 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine is CC(C)(CCN)OCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine?
The InChIKey is IXGRISSRKFASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-12(2,5-6-15)16-8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine?
3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbutan-1-amine is sourced from PubChem (CID 57025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).