1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C13H23F3O2 — CID 103147560

IUPAC1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC1CCC(C(O)CCOCC(F)(F)F)CC1C
InChIInChI=1S/C13H23F3O2/c1-9-3-4-11(7-10(9)2)12(17)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyNAHBDBCAEUBULB-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103147560) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103147560
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC1CCC(C(O)CCOCC(F)(F)F)CC1C
InChIInChI=1S/C13H23F3O2/c1-9-3-4-11(7-10(9)2)12(17)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyNAHBDBCAEUBULB-UHFFFAOYSA-N
XLogP3.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103147560) is 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is CC1CCC(C(O)CCOCC(F)(F)F)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is NAHBDBCAEUBULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-9-3-4-11(7-10(9)2)12(17)5-6-18-8-13(14,15)16/h9-12,17H,3-8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103147560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).