1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol

C11H16F6O2 — CID 23634971

IUPAC1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol
SMILESOC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H16F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h7-8,18-19H,1-6H2
InChIKeyMQSXWPKOXBDISN-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.17
Rot. Bonds3

About 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol

1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol (PubChem CID 23634971) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol.

Molecular Properties

Compound Name1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol
PubChem CID23634971
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol
SMILESOC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C11H16F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h7-8,18-19H,1-6H2
InChIKeyMQSXWPKOXBDISN-UHFFFAOYSA-N
XLogP3.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol?
The IUPAC name of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol (CID 23634971) is 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol.
What is the SMILES notation for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol?
The canonical SMILES for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol is OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol?
The InChIKey is MQSXWPKOXBDISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h7-8,18-19H,1-6H2.
What are the key properties of 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol?
1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol has a molecular weight of 294.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol is sourced from PubChem (CID 23634971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).