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

C13H24F2O2 — CID 103147872

IUPAC3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol
SMILESCC1CCC(C(O)CCOCC(F)F)CC1C
InChIInChI=1S/C13H24F2O2/c1-9-3-4-11(7-10(9)2)12(16)5-6-17-8-13(14)15/h9-13,16H,3-8H2,1-2H3
InChIKeyXUSCREWEVUKWPM-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.09
Rot. Bonds6

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

3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol (PubChem CID 103147872) has the molecular formula C13H24F2O2 and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol
PubChem CID103147872
Molecular FormulaC13H24F2O2
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol
SMILESCC1CCC(C(O)CCOCC(F)F)CC1C
InChIInChI=1S/C13H24F2O2/c1-9-3-4-11(7-10(9)2)12(16)5-6-17-8-13(14)15/h9-13,16H,3-8H2,1-2H3
InChIKeyXUSCREWEVUKWPM-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.09
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 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol (CID 103147872) is 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol is CC1CCC(C(O)CCOCC(F)F)CC1C.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol?
The InChIKey is XUSCREWEVUKWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2/c1-9-3-4-11(7-10(9)2)12(16)5-6-17-8-13(14)15/h9-13,16H,3-8H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol?
3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol has a molecular weight of 250.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3,4-dimethylcyclohexyl)propan-1-ol is sourced from PubChem (CID 103147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).