2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol

C12H21F3O2 — CID 70857136

IUPAC2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol
SMILESCC(O)(CC(CO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-11(17,12(13,14)15)7-10(8-16)9-5-3-2-4-6-9/h9-10,16-17H,2-8H2,1H3
InChIKeyOHNGYVABIUDVTO-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.88
Rot. Bonds4

About 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol

2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol (PubChem CID 70857136) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol
PubChem CID70857136
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol
SMILESCC(O)(CC(CO)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-11(17,12(13,14)15)7-10(8-16)9-5-3-2-4-6-9/h9-10,16-17H,2-8H2,1H3
InChIKeyOHNGYVABIUDVTO-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol?
The IUPAC name of 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol (CID 70857136) is 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol.
What is the SMILES notation for 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol?
The canonical SMILES for 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol is CC(O)(CC(CO)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol?
The InChIKey is OHNGYVABIUDVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-11(17,12(13,14)15)7-10(8-16)9-5-3-2-4-6-9/h9-10,16-17H,2-8H2,1H3.
What are the key properties of 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol?
2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol has a molecular weight of 254.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,5,5-trifluoro-4-methylpentane-1,4-diol is sourced from PubChem (CID 70857136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).