1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

C14H24F3NO2S — CID 106429558

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCSC(F)(F)F
InChIInChI=1S/C14H24F3NO2S/c1-11-4-2-3-5-12(11)9-20-10-13(19)8-18-6-7-21-14(15,16)17/h2-3,11-13,18-19H,4-10H2,1H3
InChIKeyUSYRYVHAUOIEHY-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.81
Rot. Bonds9

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (PubChem CID 106429558) has the molecular formula C14H24F3NO2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
PubChem CID106429558
Molecular FormulaC14H24F3NO2S
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCSC(F)(F)F
InChIInChI=1S/C14H24F3NO2S/c1-11-4-2-3-5-12(11)9-20-10-13(19)8-18-6-7-21-14(15,16)17/h2-3,11-13,18-19H,4-10H2,1H3
InChIKeyUSYRYVHAUOIEHY-UHFFFAOYSA-N
XLogP2.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632550
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226772
1,1,1-Trifluoro-3-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]propan-2-ol
CID 105645045
1,1-Difluoro-3-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]propan-2-ol
CID 105645802
1-[2-(2,2-Difluoroethoxy)ethylamino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 105910852
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 105935783
2,2-Difluoro-3-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]propan-1-ol
CID 106176951
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-[[1-(trifluoromethyl)cyclopropyl]amino]propan-2-ol
CID 106212592
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106292105
1-(2,2-Difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 115406645
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518565
1-(2-Hydroxyethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633623

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (CID 106429558) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is CC1CC=CCC1COCC(O)CNCCSC(F)(F)F.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The InChIKey is USYRYVHAUOIEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2S/c1-11-4-2-3-5-12(11)9-20-10-13(19)8-18-6-7-21-14(15,16)17/h2-3,11-13,18-19H,4-10H2,1H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol has a molecular weight of 327.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is sourced from PubChem (CID 106429558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).