5,5-bis(trifluoromethyl)heptylsulfanylmethanamine

C10H17F6NS — CID 129095910

IUPAC5,5-bis(trifluoromethyl)heptylsulfanylmethanamine
SMILESCCC(CCCCSCN)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NS/c1-2-8(9(11,12)13,10(14,15)16)5-3-4-6-18-7-17/h2-7,17H2,1H3
InChIKeyDFQQALUITNPGHE-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.33
Rot. Bonds7

About 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine

5,5-bis(trifluoromethyl)heptylsulfanylmethanamine (PubChem CID 129095910) has the molecular formula C10H17F6NS and a molecular weight of 297.31 g/mol. Its IUPAC name is 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine.

Molecular Properties

Compound Name5,5-bis(trifluoromethyl)heptylsulfanylmethanamine
PubChem CID129095910
Molecular FormulaC10H17F6NS
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name5,5-bis(trifluoromethyl)heptylsulfanylmethanamine
SMILESCCC(CCCCSCN)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NS/c1-2-8(9(11,12)13,10(14,15)16)5-3-4-6-18-7-17/h2-7,17H2,1H3
InChIKeyDFQQALUITNPGHE-UHFFFAOYSA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine?
The IUPAC name of 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine (CID 129095910) is 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine.
What is the SMILES notation for 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine?
The canonical SMILES for 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine is CCC(CCCCSCN)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine?
The InChIKey is DFQQALUITNPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NS/c1-2-8(9(11,12)13,10(14,15)16)5-3-4-6-18-7-17/h2-7,17H2,1H3.
What are the key properties of 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine?
5,5-bis(trifluoromethyl)heptylsulfanylmethanamine has a molecular weight of 297.31 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(trifluoromethyl)heptylsulfanylmethanamine is sourced from PubChem (CID 129095910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).