2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine

C13H18BrF3N2 — CID 116535351

IUPAC2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrF3N2/c1-12(9-18,7-2-8-13(15,16)17)19-11-5-3-10(14)4-6-11/h3-6,19H,2,7-9,18H2,1H3
InChIKeyBWYPETPEFJMVBQ-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.31
Rot. Bonds6

About 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine

2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 116535351) has the molecular formula C13H18BrF3N2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID116535351
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC Name2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrF3N2/c1-12(9-18,7-2-8-13(15,16)17)19-11-5-3-10(14)4-6-11/h3-6,19H,2,7-9,18H2,1H3
InChIKeyBWYPETPEFJMVBQ-UHFFFAOYSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 116535351) is 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is CC(CN)(CCCC(F)(F)F)Nc1ccc(Br)cc1.
What is the InChIKey of 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is BWYPETPEFJMVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c1-12(9-18,7-2-8-13(15,16)17)19-11-5-3-10(14)4-6-11/h3-6,19H,2,7-9,18H2,1H3.
What are the key properties of 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine has a molecular weight of 339.20 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 116535351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).