3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine

C12H25F3N2 — CID 115520404

IUPAC3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
SMILESCC(CCN)CCCNCCCCC(F)(F)F
InChIInChI=1S/C12H25F3N2/c1-11(6-8-16)5-4-10-17-9-3-2-7-12(13,14)15/h11,17H,2-10,16H2,1H3
InChIKeyYMULRFVSXGDFSZ-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.07
Rot. Bonds10

About 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine

3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine (PubChem CID 115520404) has the molecular formula C12H25F3N2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine.

Molecular Properties

Compound Name3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
PubChem CID115520404
Molecular FormulaC12H25F3N2
Molecular Weight254.34 g/mol
Exact Mass254.20
IUPAC Name3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
SMILESCC(CCN)CCCNCCCCC(F)(F)F
InChIInChI=1S/C12H25F3N2/c1-11(6-8-16)5-4-10-17-9-3-2-7-12(13,14)15/h11,17H,2-10,16H2,1H3
InChIKeyYMULRFVSXGDFSZ-UHFFFAOYSA-N
XLogP3.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.07
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

3-propan-2-yl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520311
7,7,7-trifluoro-3-methylheptan-1-amine
CID 116536083
3-methyl-N'-(7-methyloctyl)hexane-1,6-diamine
CID 107815689
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
CID 115520367
3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
CID 115520156
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N'-(3-aminopropyl)-4-methyloctane-1,8-diamine
CID 23599731
2-ethyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
CID 115520408
6-amino-4-methyl-N-(4,4,4-trifluorobutyl)hexanamide
CID 113327466
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine?
The IUPAC name of 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine (CID 115520404) is 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine.
What is the SMILES notation for 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine?
The canonical SMILES for 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine is CC(CCN)CCCNCCCCC(F)(F)F.
What is the InChIKey of 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine?
The InChIKey is YMULRFVSXGDFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2/c1-11(6-8-16)5-4-10-17-9-3-2-7-12(13,14)15/h11,17H,2-10,16H2,1H3.
What are the key properties of 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine?
3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine has a molecular weight of 254.34 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine is sourced from PubChem (CID 115520404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).