2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol

C15H22F6O4 — CID 22616816

IUPAC2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol
SMILESOC1(O)CCCCC1C(C1CCCCC1(O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c16-14(17,18)13(15(19,20)21,9-5-1-3-7-11(9,22)23)10-6-2-4-8-12(10,24)25/h9-10,22-25H,1-8H2
InChIKeyWRNOKGUJNZEKEA-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.84
Rot. Bonds2

About 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol

2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol (PubChem CID 22616816) has the molecular formula C15H22F6O4 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol.

Molecular Properties

Compound Name2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol
PubChem CID22616816
Molecular FormulaC15H22F6O4
Molecular Weight380.33 g/mol
Exact Mass380.14
IUPAC Name2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol
SMILESOC1(O)CCCCC1C(C1CCCCC1(O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c16-14(17,18)13(15(19,20)21,9-5-1-3-7-11(9,22)23)10-6-2-4-8-12(10,24)25/h9-10,22-25H,1-8H2
InChIKeyWRNOKGUJNZEKEA-UHFFFAOYSA-N
XLogP2.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol?
The IUPAC name of 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol (CID 22616816) is 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol.
What is the SMILES notation for 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol?
The canonical SMILES for 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol is OC1(O)CCCCC1C(C1CCCCC1(O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol?
The InChIKey is WRNOKGUJNZEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O4/c16-14(17,18)13(15(19,20)21,9-5-1-3-7-11(9,22)23)10-6-2-4-8-12(10,24)25/h9-10,22-25H,1-8H2.
What are the key properties of 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol?
2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol has a molecular weight of 380.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dihydroxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane-1,1-diol is sourced from PubChem (CID 22616816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).