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

C11H16BrFN2 — CID 115200416

IUPAC1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNc1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-11(2,14)5-6-15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyKWRPMKZYRXBLRV-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.13
Rot. Bonds4

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

1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine (PubChem CID 115200416) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
PubChem CID115200416
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC Name1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNc1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-11(2,14)5-6-15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3
InChIKeyKWRPMKZYRXBLRV-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-2-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
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N-(5-bromo-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
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5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
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5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
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3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
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3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414519
1-N-(4-bromo-2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130588833
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115200419

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine (CID 115200416) is 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine is CC(C)(N)CCNc1cc(Br)ccc1F.
What is the InChIKey of 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
The InChIKey is KWRPMKZYRXBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-11(2,14)5-6-15-10-7-8(12)3-4-9(10)13/h3-4,7,15H,5-6,14H2,1-2H3.
What are the key properties of 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine?
1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine has a molecular weight of 275.16 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).