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

C13H23F2NO2 — CID 115406645

IUPAC1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCC(F)F
InChIInChI=1S/C13H23F2NO2/c1-10-4-2-3-5-11(10)8-18-9-12(17)6-16-7-13(14)15/h2-3,10-13,16-17H,4-9H2,1H3
InChIKeyZYAWZKOXWMBOMG-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.82
Rot. Bonds8

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

1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (PubChem CID 115406645) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
PubChem CID115406645
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCC(F)F
InChIInChI=1S/C13H23F2NO2/c1-10-4-2-3-5-11(10)8-18-9-12(17)6-16-7-13(14)15/h2-3,10-13,16-17H,4-9H2,1H3
InChIKeyZYAWZKOXWMBOMG-UHFFFAOYSA-N
XLogP1.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The IUPAC name of 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol (CID 115406645) is 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The canonical SMILES for 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is CC1CC=CCC1COCC(O)CNCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
The InChIKey is ZYAWZKOXWMBOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-10-4-2-3-5-11(10)8-18-9-12(17)6-16-7-13(14)15/h2-3,10-13,16-17H,4-9H2,1H3.
What are the key properties of 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol?
1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol has a molecular weight of 263.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol is sourced from PubChem (CID 115406645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).