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

C13H22F3NO3 — CID 82722863

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-20-9-13(14,15)16/h2-3,10-12,17-18H,4-9H2,1H3
InChIKeyXFXXYIVCRPNIAA-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.05
Rot. Bonds8

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

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (PubChem CID 82722863) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
PubChem CID82722863
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-20-9-13(14,15)16/h2-3,10-12,17-18H,4-9H2,1H3
InChIKeyXFXXYIVCRPNIAA-UHFFFAOYSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.05
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(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-(Methoxyamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60702254
1-(Ethoxyamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60702646

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (CID 82722863) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol is CC1CC=CCC1COCC(O)CNOCC(F)(F)F.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The InChIKey is XFXXYIVCRPNIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-20-9-13(14,15)16/h2-3,10-12,17-18H,4-9H2,1H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol has a molecular weight of 297.32 g/mol, XLogP of 2.05, 8 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-(2,2,2-trifluoroethoxyamino)propan-2-ol is sourced from PubChem (CID 82722863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).