3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine

C9H14F3NS — CID 116627269

IUPAC3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine
SMILESNC1C=C(CCSC(F)(F)F)CCC1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)14-5-4-7-2-1-3-8(13)6-7/h6,8H,1-5,13H2
InChIKeyZAJZTTJTZMBNGW-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.07
Rot. Bonds3

About 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine

3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine (PubChem CID 116627269) has the molecular formula C9H14F3NS and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine
PubChem CID116627269
Molecular FormulaC9H14F3NS
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine
SMILESNC1C=C(CCSC(F)(F)F)CCC1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)14-5-4-7-2-1-3-8(13)6-7/h6,8H,1-5,13H2
InChIKeyZAJZTTJTZMBNGW-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine (CID 116627269) is 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine is NC1C=C(CCSC(F)(F)F)CCC1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine?
The InChIKey is ZAJZTTJTZMBNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NS/c10-9(11,12)14-5-4-7-2-1-3-8(13)6-7/h6,8H,1-5,13H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine?
3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine has a molecular weight of 225.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 116627269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).