2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane

C20H31F5O3 — CID 71197130

IUPAC2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(OC(F)(F)F)CC3)CC2)OC1
InChIInChI=1S/C20H31F5O3/c1-13-2-11-18(26-12-13)14-3-5-15(6-4-14)19(21,22)27-16-7-9-17(10-8-16)28-20(23,24)25/h13-18H,2-12H2,1H3
InChIKeyHGXBZRFNBAODPM-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.06
Rot. Bonds5

About 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane

2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane (PubChem CID 71197130) has the molecular formula C20H31F5O3 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
PubChem CID71197130
Molecular FormulaC20H31F5O3
Molecular Weight414.46 g/mol
Exact Mass414.22
IUPAC Name2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(OC(F)(F)F)CC3)CC2)OC1
InChIInChI=1S/C20H31F5O3/c1-13-2-11-18(26-12-13)14-3-5-15(6-4-14)19(21,22)27-16-7-9-17(10-8-16)28-20(23,24)25/h13-18H,2-12H2,1H3
InChIKeyHGXBZRFNBAODPM-UHFFFAOYSA-N
XLogP6.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane (CID 71197130) is 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C(F)(F)OC3CCC(OC(F)(F)F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane?
The InChIKey is HGXBZRFNBAODPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5O3/c1-13-2-11-18(26-12-13)14-3-5-15(6-4-14)19(21,22)27-16-7-9-17(10-8-16)28-20(23,24)25/h13-18H,2-12H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane?
2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane has a molecular weight of 414.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane is sourced from PubChem (CID 71197130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).