2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine

C13H17BrClF3N2 — CID 116535382

IUPAC2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClF3N2/c1-12(8-19,5-2-6-13(16,17)18)20-9-3-4-11(15)10(14)7-9/h3-4,7,20H,2,5-6,8,19H2,1H3
InChIKeyUJPKMGXNKQJPOR-UHFFFAOYSA-N
MW373.64 g/mol
LogP4.96
Rot. Bonds6

About 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine

2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 116535382) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID116535382
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClF3N2/c1-12(8-19,5-2-6-13(16,17)18)20-9-3-4-11(15)10(14)7-9/h3-4,7,20H,2,5-6,8,19H2,1H3
InChIKeyUJPKMGXNKQJPOR-UHFFFAOYSA-N
XLogP4.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 116535382) is 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is CC(CN)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is UJPKMGXNKQJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF3N2/c1-12(8-19,5-2-6-13(16,17)18)20-9-3-4-11(15)10(14)7-9/h3-4,7,20H,2,5-6,8,19H2,1H3.
What are the key properties of 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 373.64 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 116535382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).