2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine

C9H18F3NS — CID 116627207

IUPAC2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCC(C)C(N)CCCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyLWGBJOBXIRMROO-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.39
Rot. Bonds6

About 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine

2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine (PubChem CID 116627207) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine.

Molecular Properties

Compound Name2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
PubChem CID116627207
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCC(C)C(N)CCCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyLWGBJOBXIRMROO-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The IUPAC name of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine (CID 116627207) is 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine.
What is the SMILES notation for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The canonical SMILES for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine is CC(C)C(N)CCCCSC(F)(F)F.
What is the InChIKey of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The InChIKey is LWGBJOBXIRMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-7(2)8(13)5-3-4-6-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine has a molecular weight of 229.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(trifluoromethylsulfanyl)heptan-3-amine is sourced from PubChem (CID 116627207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).