1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine

C11H16BrFN2 — CID 116933616

IUPAC1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CC(N)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-11(2,15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5,10H,6,14-15H2,1-2H3
InChIKeyBXUHEHMFGUBJAY-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.72
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine

1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine (PubChem CID 116933616) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
PubChem CID116933616
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CC(N)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-11(2,15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5,10H,6,14-15H2,1-2H3
InChIKeyBXUHEHMFGUBJAY-UHFFFAOYSA-N
XLogP2.72
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-methylbutane-1,3-diamine
CID 116933552
1-(5-bromo-2-fluorophenyl)-2-methylsulfanylethanamine
CID 79742207
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933519
1-(5-bromo-2-fluorophenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 114894483
1-(5-bromo-2-fluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamine
CID 114894611
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
1-(5-bromo-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114894465

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine (CID 116933616) is 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine is CC(C)(N)CC(N)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The InChIKey is BXUHEHMFGUBJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-11(2,15)6-10(14)8-5-7(12)3-4-9(8)13/h3-5,10H,6,14-15H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine has a molecular weight of 275.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 116933616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).