3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine

C13H27F3N2 — CID 115520156

IUPAC3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
SMILESCCCC(CCN)CCCNCCCC(F)(F)F
InChIInChI=1S/C13H27F3N2/c1-2-5-12(7-9-17)6-3-10-18-11-4-8-13(14,15)16/h12,18H,2-11,17H2,1H3
InChIKeyWUMKRGIJYKIQRZ-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.46
Rot. Bonds11

About 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine

3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine (PubChem CID 115520156) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine.

Molecular Properties

Compound Name3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
PubChem CID115520156
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC Name3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
SMILESCCCC(CCN)CCCNCCCC(F)(F)F
InChIInChI=1S/C13H27F3N2/c1-2-5-12(7-9-17)6-3-10-18-11-4-8-13(14,15)16/h12,18H,2-11,17H2,1H3
InChIKeyWUMKRGIJYKIQRZ-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.46
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

N'-(7-methyloctyl)-3-propylhexane-1,6-diamine
CID 107815793
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520404
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
3-propan-2-yl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520311
2-ethyl-N-(4,4,4-trifluorobutyl)hexan-1-amine
CID 115518505
3-ethyl-N'-octylhexane-1,6-diamine
CID 113337396
2-ethyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
CID 115520408
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
3-butyl-N'-methylhexane-1,6-diamine
CID 163747264
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223

Frequently Asked Questions

What is the IUPAC name of 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine?
The IUPAC name of 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine (CID 115520156) is 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine.
What is the SMILES notation for 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine?
The canonical SMILES for 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine is CCCC(CCN)CCCNCCCC(F)(F)F.
What is the InChIKey of 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine?
The InChIKey is WUMKRGIJYKIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2/c1-2-5-12(7-9-17)6-3-10-18-11-4-8-13(14,15)16/h12,18H,2-11,17H2,1H3.
What are the key properties of 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine?
3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine has a molecular weight of 268.37 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine is sourced from PubChem (CID 115520156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).