2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane

C20H27F5O2 — CID 162603247

IUPAC2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C)(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)OC1
InChIInChI=1S/C20H27F5O2/c1-12-3-4-17(26-11-12)13-5-7-19(2,8-6-13)20(24,25)27-14-9-15(21)18(23)16(22)10-14/h9-10,12-13,15,17-18H,3-8,11H2,1-2H3
InChIKeyHXYAEZRYXMUEMC-UHFFFAOYSA-N
MW394.42 g/mol
LogP6.03
Rot. Bonds4

About 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane

2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane (PubChem CID 162603247) has the molecular formula C20H27F5O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane
PubChem CID162603247
Molecular FormulaC20H27F5O2
Molecular Weight394.42 g/mol
Exact Mass394.19
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C)(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)OC1
InChIInChI=1S/C20H27F5O2/c1-12-3-4-17(26-11-12)13-5-7-19(2,8-6-13)20(24,25)27-14-9-15(21)18(23)16(22)10-14/h9-10,12-13,15,17-18H,3-8,11H2,1-2H3
InChIKeyHXYAEZRYXMUEMC-UHFFFAOYSA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane (CID 162603247) is 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C)(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane?
The InChIKey is HXYAEZRYXMUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5O2/c1-12-3-4-17(26-11-12)13-5-7-19(2,8-6-13)20(24,25)27-14-9-15(21)18(23)16(22)10-14/h9-10,12-13,15,17-18H,3-8,11H2,1-2H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane?
2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane has a molecular weight of 394.42 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-4-methylcyclohexyl]-5-methyloxane is sourced from PubChem (CID 162603247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).