3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine

C15H31F3N2S — CID 146254139

IUPAC3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
SMILESCSCCCCNC(C)CCC(C)CCNCC(F)(F)F
InChIInChI=1S/C15H31F3N2S/c1-13(8-10-19-12-15(16,17)18)6-7-14(2)20-9-4-5-11-21-3/h13-14,19-20H,4-12H2,1-3H3
InChIKeyQVGXQKAKEKRKCJ-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.07
Rot. Bonds13

About 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine

3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine (PubChem CID 146254139) has the molecular formula C15H31F3N2S and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine.

Molecular Properties

Compound Name3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
PubChem CID146254139
Molecular FormulaC15H31F3N2S
Molecular Weight328.49 g/mol
Exact Mass328.22
IUPAC Name3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
SMILESCSCCCCNC(C)CCC(C)CCNCC(F)(F)F
InChIInChI=1S/C15H31F3N2S/c1-13(8-10-19-12-15(16,17)18)6-7-14(2)20-9-4-5-11-21-3/h13-14,19-20H,4-12H2,1-3H3
InChIKeyQVGXQKAKEKRKCJ-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine?
The IUPAC name of 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine (CID 146254139) is 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine.
What is the SMILES notation for 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine?
The canonical SMILES for 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine is CSCCCCNC(C)CCC(C)CCNCC(F)(F)F.
What is the InChIKey of 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine?
The InChIKey is QVGXQKAKEKRKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F3N2S/c1-13(8-10-19-12-15(16,17)18)6-7-14(2)20-9-4-5-11-21-3/h13-14,19-20H,4-12H2,1-3H3.
What are the key properties of 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine?
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine has a molecular weight of 328.49 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine is sourced from PubChem (CID 146254139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).