1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol

C15H26F3NO2 — CID 115518565

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2/c1-12-5-2-3-6-13(12)10-21-11-14(20)9-19-8-4-7-15(16,17)18/h2-3,12-14,19-20H,4-11H2,1H3
InChIKeyWFRHXRGSNFFESE-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.90
Rot. Bonds9

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol (PubChem CID 115518565) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
PubChem CID115518565
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2/c1-12-5-2-3-6-13(12)10-21-11-14(20)9-19-8-4-7-15(16,17)18/h2-3,12-14,19-20H,4-11H2,1H3
InChIKeyWFRHXRGSNFFESE-UHFFFAOYSA-N
XLogP2.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62572371
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226772
1-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82722863
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-[(6-Methylcyclohex-3-en-1-yl)methoxy]-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106429558

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol (CID 115518565) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol is CC1CC=CCC1COCC(O)CNCCCC(F)(F)F.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The InChIKey is WFRHXRGSNFFESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-12-5-2-3-6-13(12)10-21-11-14(20)9-19-8-4-7-15(16,17)18/h2-3,12-14,19-20H,4-11H2,1H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol has a molecular weight of 309.37 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol is sourced from PubChem (CID 115518565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).