N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C12H20F3NS — CID 106427251

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC1=CC(C)CC(CNCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3NS/c1-9-5-10(2)7-11(6-9)8-16-3-4-17-12(13,14)15/h5,9,11,16H,3-4,6-8H2,1-2H3
InChIKeyGKHLUDGHWXLNDS-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.82
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106427251) has the molecular formula C12H20F3NS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106427251
Molecular FormulaC12H20F3NS
Molecular Weight267.36 g/mol
Exact Mass267.13
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC1=CC(C)CC(CNCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3NS/c1-9-5-10(2)7-11(6-9)8-16-3-4-17-12(13,14)15/h5,9,11,16H,3-4,6-8H2,1-2H3
InChIKeyGKHLUDGHWXLNDS-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.82
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'}

Analyze N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine with MolForge

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Related Compounds

N-[[(1S,6S)-6-methyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]methyl]ethanamine
CID 163500206
N-methyl-2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]ethanamine
CID 84025677
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,2-trifluoroethanamine
CID 103275921
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103276776
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2-difluoroethanamine
CID 103276980
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 103276982
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 103276983
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 103745190
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 105932479
2-(cyclopenten-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106174177
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 114169091
N-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 115584877

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106427251) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC1=CC(C)CC(CNCCSC(F)(F)F)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is GKHLUDGHWXLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NS/c1-9-5-10(2)7-11(6-9)8-16-3-4-17-12(13,14)15/h5,9,11,16H,3-4,6-8H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 267.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106427251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).