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

C13H22F3NO2 — CID 60632550

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-9-13(14,15)16/h2-3,10-12,17-18H,4-9H2,1H3
InChIKeyHGKCPKHXYRUHQB-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.12
Rot. Bonds7

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

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol (PubChem CID 60632550) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol
PubChem CID60632550
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCC1CC=CCC1COCC(O)CNCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-9-13(14,15)16/h2-3,10-12,17-18H,4-9H2,1H3
InChIKeyHGKCPKHXYRUHQB-UHFFFAOYSA-N
XLogP2.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol (CID 60632550) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol is CC1CC=CCC1COCC(O)CNCC(F)(F)F.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The InChIKey is HGKCPKHXYRUHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-10-4-2-3-5-11(10)7-19-8-12(18)6-17-9-13(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-trifluoroethylamino)propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2,2,2-trifluoroethylamino)propan-2-ol has a molecular weight of 281.32 g/mol, XLogP of 2.12, 7 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-(2,2,2-trifluoroethylamino)propan-2-ol is sourced from PubChem (CID 60632550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).