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

C10H13BrFN — CID 117367048

IUPAC3-(4-bromo-2-fluorophenyl)butan-1-amine
SMILESCC(CCN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN/c1-7(4-5-13)9-3-2-8(11)6-10(9)12/h2-3,6-7H,4-5,13H2,1H3
InChIKeyZSXLRKKXWCVARA-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.04
Rot. Bonds3

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

3-(4-bromo-2-fluorophenyl)butan-1-amine (PubChem CID 117367048) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)butan-1-amine
PubChem CID117367048
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name3-(4-bromo-2-fluorophenyl)butan-1-amine
SMILESCC(CCN)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFN/c1-7(4-5-13)9-3-2-8(11)6-10(9)12/h2-3,6-7H,4-5,13H2,1H3
InChIKeyZSXLRKKXWCVARA-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene
CID 82973231
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
1-(4-bromo-2-fluorophenyl)-2-methylpentan-1-amine
CID 107893441
2-(4-bromo-2-fluorophenyl)hexan-3-amine
CID 83048380
2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 65185739
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
5-amino-4-(4-bromo-2-fluorophenyl)pentan-2-ol
CID 81422605
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273506
3-[(4-bromo-2-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195009
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)butan-1-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)butan-1-amine (CID 117367048) is 3-(4-bromo-2-fluorophenyl)butan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)butan-1-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)butan-1-amine is CC(CCN)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)butan-1-amine?
The InChIKey is ZSXLRKKXWCVARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-7(4-5-13)9-3-2-8(11)6-10(9)12/h2-3,6-7H,4-5,13H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)butan-1-amine?
3-(4-bromo-2-fluorophenyl)butan-1-amine has a molecular weight of 246.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)butan-1-amine is sourced from PubChem (CID 117367048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).