(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine

C11H16BrFN2 — CID 171224532

IUPAC(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
SMILESCc1cc(Br)cc([C@@H](N)CCCN)c1F
InChIInChI=1S/C11H16BrFN2/c1-7-5-8(12)6-9(11(7)13)10(15)3-2-4-14/h5-6,10H,2-4,14-15H2,1H3/t10-/m0/s1
InChIKeyZPTBPCGHLRAOQV-JTQLQIEISA-N
MW275.16 g/mol
LogP2.64
Rot. Bonds4

About (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine

(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine (PubChem CID 171224532) has the molecular formula C11H16BrFN2 and a molecular weight of 275.16 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
PubChem CID171224532
Molecular FormulaC11H16BrFN2
Molecular Weight275.16 g/mol
Exact Mass274.05
IUPAC Name(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
SMILESCc1cc(Br)cc([C@@H](N)CCCN)c1F
InChIInChI=1S/C11H16BrFN2/c1-7-5-8(12)6-9(11(7)13)10(15)3-2-4-14/h5-6,10H,2-4,14-15H2,1H3/t10-/m0/s1
InChIKeyZPTBPCGHLRAOQV-JTQLQIEISA-N
XLogP2.64
TPSA52.04 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 ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
CID 171204961
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171204956
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 171204972
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
CID 171226270
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
CID 130140651
(1R)-1-(2-fluoro-5-methylphenyl)butane-1,4-diamine
CID 171204011

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine (CID 171224532) is (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine is Cc1cc(Br)cc([C@@H](N)CCCN)c1F.
What is the InChIKey of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine?
The InChIKey is ZPTBPCGHLRAOQV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-7-5-8(12)6-9(11(7)13)10(15)3-2-4-14/h5-6,10H,2-4,14-15H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine?
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine has a molecular weight of 275.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine is sourced from PubChem (CID 171224532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).