4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol

C11H21F3O2 — CID 123178182

IUPAC4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol
SMILESCCC(CC(O)(O)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C11H21F3O2/c1-5-8(9(3,4)6-2)7-10(15,16)11(12,13)14/h8,15-16H,5-7H2,1-4H3
InChIKeyAODSMKBHKIAXPA-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.08
Rot. Bonds5

About 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol

4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol (PubChem CID 123178182) has the molecular formula C11H21F3O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol.

Molecular Properties

Compound Name4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol
PubChem CID123178182
Molecular FormulaC11H21F3O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol
SMILESCCC(CC(O)(O)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C11H21F3O2/c1-5-8(9(3,4)6-2)7-10(15,16)11(12,13)14/h8,15-16H,5-7H2,1-4H3
InChIKeyAODSMKBHKIAXPA-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol?
The IUPAC name of 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol (CID 123178182) is 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol.
What is the SMILES notation for 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol?
The canonical SMILES for 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol is CCC(CC(O)(O)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol?
The InChIKey is AODSMKBHKIAXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O2/c1-5-8(9(3,4)6-2)7-10(15,16)11(12,13)14/h8,15-16H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol?
4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol has a molecular weight of 242.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol is sourced from PubChem (CID 123178182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).