[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate

C18H26F6O3 — CID 18728939

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate
SMILESCOC1CCC(C(C2CCC(OC(C)=O)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H26F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h12-15H,3-10H2,1-2H3
InChIKeyZWCMQAXPXBGGCS-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.42
Rot. Bonds4

About [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate

[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate (PubChem CID 18728939) has the molecular formula C18H26F6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate
PubChem CID18728939
Molecular FormulaC18H26F6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate
SMILESCOC1CCC(C(C2CCC(OC(C)=O)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C18H26F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h12-15H,3-10H2,1-2H3
InChIKeyZWCMQAXPXBGGCS-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate (CID 18728939) is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate is COC1CCC(C(C2CCC(OC(C)=O)CC2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate?
The InChIKey is ZWCMQAXPXBGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h12-15H,3-10H2,1-2H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate?
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate has a molecular weight of 404.39 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] acetate is sourced from PubChem (CID 18728939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).