2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine

C13H27F3N2 — CID 115520367

IUPAC2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCCCCC(F)(F)F
InChIInChI=1S/C13H27F3N2/c1-11(6-5-7-12(2)17)10-18-9-4-3-8-13(14,15)16/h11-12,18H,3-10,17H2,1-2H3
InChIKeyOFYMBTJALWVHBD-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.46
Rot. Bonds10

About 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine

2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine (PubChem CID 115520367) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
PubChem CID115520367
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC Name2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
SMILESCC(N)CCCC(C)CNCCCCC(F)(F)F
InChIInChI=1S/C13H27F3N2/c1-11(6-5-7-12(2)17)10-18-9-4-3-8-13(14,15)16/h11-12,18H,3-10,17H2,1-2H3
InChIKeyOFYMBTJALWVHBD-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
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

1-N-(3,3,3-trifluoropropyl)hexane-1,5-diamine
CID 82853346
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520404
1-N-(3-methyl-2-propan-2-ylbutyl)hexane-1,5-diamine
CID 102913647
6-amino-2-methyl-N-(4,4,4-trifluorobutyl)heptanamide
CID 113327443
6,6,6-trifluoro-N,2-dimethylhexan-1-amine
CID 116536282
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115518703
2,6-dimethyl-N-(2,2,2-trifluoroethyl)heptan-1-amine
CID 114899374
2,3,3-trimethyl-N-(4,4,4-trifluorobutyl)butan-1-amine
CID 83143358
3-propan-2-yl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520311
4-methoxy-1-N-(4,4,4-trifluorobutyl)butane-1,2-diamine
CID 115520240
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine?
The IUPAC name of 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine (CID 115520367) is 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine.
What is the SMILES notation for 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine?
The canonical SMILES for 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine is CC(N)CCCC(C)CNCCCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine?
The InChIKey is OFYMBTJALWVHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2/c1-11(6-5-7-12(2)17)10-18-9-4-3-8-13(14,15)16/h11-12,18H,3-10,17H2,1-2H3.
What are the key properties of 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine?
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine has a molecular weight of 268.37 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine is sourced from PubChem (CID 115520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).