1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

C19H30F6O3 — CID 59716086

IUPAC1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
SMILESCCC(O)COC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H30F6O3/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15/h13-16,26H,2-12H2,1H3
InChIKeyXLILESMWOGJYCA-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.55
Rot. Bonds7

About 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol

1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (PubChem CID 59716086) has the molecular formula C19H30F6O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.

Molecular Properties

Compound Name1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
PubChem CID59716086
Molecular FormulaC19H30F6O3
Molecular Weight420.43 g/mol
Exact Mass420.21
IUPAC Name1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol
SMILESCCC(O)COC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H30F6O3/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15/h13-16,26H,2-12H2,1H3
InChIKeyXLILESMWOGJYCA-UHFFFAOYSA-N
XLogP5.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The IUPAC name of 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol (CID 59716086) is 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol.
What is the SMILES notation for 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The canonical SMILES for 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is CCC(O)COC(C1CCC(OC2CCCCC2)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
The InChIKey is XLILESMWOGJYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F6O3/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15/h13-16,26H,2-12H2,1H3.
What are the key properties of 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol?
1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol has a molecular weight of 420.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexyloxycyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxybutan-2-ol is sourced from PubChem (CID 59716086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).