1-(3-bromo-4-fluorophenyl)butan-2-amine

C10H13BrFN — CID 43565993

IUPAC1-(3-bromo-4-fluorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h3-4,6,8H,2,5,13H2,1H3
InChIKeyGGUHIELHDHEPRU-UHFFFAOYSA-N
MW246.12 g/mol
LogP2.87
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)butan-2-amine

1-(3-bromo-4-fluorophenyl)butan-2-amine (PubChem CID 43565993) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)butan-2-amine
PubChem CID43565993
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name1-(3-bromo-4-fluorophenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h3-4,6,8H,2,5,13H2,1H3
InChIKeyGGUHIELHDHEPRU-UHFFFAOYSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)butan-2-amine (CID 43565993) is 1-(3-bromo-4-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)butan-2-amine is CCC(N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)butan-2-amine?
The InChIKey is GGUHIELHDHEPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h3-4,6,8H,2,5,13H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)butan-2-amine?
1-(3-bromo-4-fluorophenyl)butan-2-amine has a molecular weight of 246.12 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)butan-2-amine is sourced from PubChem (CID 43565993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).