1-(trifluoromethylsulfanyl)heptan-4-amine

C8H16F3NS — CID 116616624

IUPAC1-(trifluoromethylsulfanyl)heptan-4-amine
SMILESCCCC(N)CCCSC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-2-4-7(12)5-3-6-13-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyGTXSVZCQHHRCTA-UHFFFAOYSA-N
MW215.28 g/mol
LogP3.15
Rot. Bonds6

About 1-(trifluoromethylsulfanyl)heptan-4-amine

1-(trifluoromethylsulfanyl)heptan-4-amine (PubChem CID 116616624) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)heptan-4-amine.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)heptan-4-amine
PubChem CID116616624
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC Name1-(trifluoromethylsulfanyl)heptan-4-amine
SMILESCCCC(N)CCCSC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-2-4-7(12)5-3-6-13-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyGTXSVZCQHHRCTA-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(trifluoromethylsulfanyl)heptan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)heptan-4-amine?
The IUPAC name of 1-(trifluoromethylsulfanyl)heptan-4-amine (CID 116616624) is 1-(trifluoromethylsulfanyl)heptan-4-amine.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)heptan-4-amine?
The canonical SMILES for 1-(trifluoromethylsulfanyl)heptan-4-amine is CCCC(N)CCCSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)heptan-4-amine?
The InChIKey is GTXSVZCQHHRCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-2-4-7(12)5-3-6-13-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)heptan-4-amine?
1-(trifluoromethylsulfanyl)heptan-4-amine has a molecular weight of 215.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)heptan-4-amine is sourced from PubChem (CID 116616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).