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

C13H17BrClF3N2 — CID 107619631

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

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

2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (PubChem CID 107619631) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
PubChem CID107619631
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
SMILESCC(CN)(CCCC(F)(F)F)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H17BrClF3N2/c1-12(8-19,5-2-6-13(16,17)18)20-9-3-4-10(14)11(15)7-9/h3-4,7,20H,2,5-6,8,19H2,1H3
InChIKeyBUEFIFYYVIRGDT-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

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

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Related Compounds

2-N-(3-bromo-4-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
CID 116535382
2-N-(4-bromophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine
CID 116535351
2-N-(4-bromo-3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 107619429
2-N-(3-chloro-4-methylphenyl)-2,5-dimethylhexane-1,2-diamine
CID 104721876
4-bromo-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 107620057
1-(4-bromo-3-chlorophenyl)-5,5,5-trifluoropentan-1-amine
CID 105024152
2-N-(4-bromo-3-chlorophenyl)-2-ethyl-4-methylhexane-1,2-diamine
CID 107619611
6,6,6-trifluoro-2-N-(2-methoxyphenyl)-2-methylhexane-1,2-diamine
CID 116535345
4-bromo-3-chloro-N-(2-propan-2-ylsulfonylethyl)aniline
CID 107619790
4-bromo-3-chloro-N-(2-methoxyethyl)aniline
CID 107619929
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-N-benzyl-6,6,6-trifluoro-2-methylhexane-1,2-diamine
CID 116535346

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine (CID 107619631) is 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is CC(CN)(CCCC(F)(F)F)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
The InChIKey is BUEFIFYYVIRGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF3N2/c1-12(8-19,5-2-6-13(16,17)18)20-9-3-4-10(14)11(15)7-9/h3-4,7,20H,2,5-6,8,19H2,1H3.
What are the key properties of 2-N-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine?
2-N-(4-bromo-3-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-(4-bromo-3-chlorophenyl)-6,6,6-trifluoro-2-methylhexane-1,2-diamine is sourced from PubChem (CID 107619631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).