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

C9H14F3NS — CID 116615629

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine
SMILESFC(F)(F)SCCNC1CC=CCC1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)14-7-6-13-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2
InChIKeyNXTVQKYKLFJFAS-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.94
Rot. Bonds4

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

N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine (PubChem CID 116615629) has the molecular formula C9H14F3NS and a molecular weight of 225.28 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine
PubChem CID116615629
Molecular FormulaC9H14F3NS
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine
SMILESFC(F)(F)SCCNC1CC=CCC1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)14-7-6-13-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2
InChIKeyNXTVQKYKLFJFAS-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-methyl-4-methylsulfanylcyclohex-2-en-1-amine
CID 169834968
N-(3,3,3-trifluoropropyl)cyclohex-3-en-1-amine
CID 65678125
N-(2,2-difluoroethyl)cyclohex-3-en-1-amine
CID 65679556
N-(2,2,2-trifluoroethyl)cyclohex-3-en-1-amine
CID 65702538
N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
CID 104581858
N-[2-(trifluoromethylsulfanyl)ethyl]hept-6-en-1-amine
CID 106429121
N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-amine
CID 106429467
N-[2-(trifluoromethylsulfanyl)ethyl]cyclopent-3-en-1-amine
CID 116615780
N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 116095058
N-methyl-2-methylsulfanylcyclohex-3-en-1-amine
CID 138552861
N-(3-methylsulfanylpropyl)cyclohex-3-en-1-amine
CID 65702891
N-(4-methylsulfanylbutyl)cyclohex-3-en-1-amine
CID 103088113

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine (CID 116615629) is N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine is FC(F)(F)SCCNC1CC=CCC1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine?
The InChIKey is NXTVQKYKLFJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NS/c10-9(11,12)14-7-6-13-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine has a molecular weight of 225.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 116615629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).