(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine

C12H18BrFN2 — CID 171204961

IUPAC(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
SMILESCc1cc(Br)cc([C@H](N)CCCCN)c1F
InChIInChI=1S/C12H18BrFN2/c1-8-6-9(13)7-10(12(8)14)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m1/s1
InChIKeyFSVXSWYXUBBYHE-LLVKDONJSA-N
MW289.19 g/mol
LogP3.03
Rot. Bonds5

About (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine

(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine (PubChem CID 171204961) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
PubChem CID171204961
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
SMILESCc1cc(Br)cc([C@H](N)CCCCN)c1F
InChIInChI=1S/C12H18BrFN2/c1-8-6-9(13)7-10(12(8)14)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m1/s1
InChIKeyFSVXSWYXUBBYHE-LLVKDONJSA-N
XLogP3.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
CID 171224532
(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
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
CID 171218992
(1R)-1-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171201812
(1R)-1-(3-bromo-2-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171203680
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
CID 130140651

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine?
The IUPAC name of (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine (CID 171204961) is (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine?
The canonical SMILES for (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine is Cc1cc(Br)cc([C@H](N)CCCCN)c1F.
What is the InChIKey of (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine?
The InChIKey is FSVXSWYXUBBYHE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-8-6-9(13)7-10(12(8)14)11(16)4-2-3-5-15/h6-7,11H,2-5,15-16H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine?
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine has a molecular weight of 289.19 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171204961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).