2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane

C27H44F6O2 — CID 142900011

IUPAC2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
SMILESCC.CC1CCC(C2CCC(C(F)(F)OC3CCC(C4CC(F)C(F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C25H38F6O2.C2H6/c1-14-2-9-23(32-13-14)15-3-5-17(6-4-15)25(30,31)33-18-7-8-19(20(26)12-18)16-10-21(27)24(29)22(28)11-16;1-2/h14-24H,2-13H2,1H3;1-2H3
InChIKeyYZYRWMFKXJOFQT-UHFFFAOYSA-N
MW514.64 g/mol
LogP8.17
Rot. Bonds5

About 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane (PubChem CID 142900011) has the molecular formula C27H44F6O2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane.

Molecular Properties

Compound Name2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
PubChem CID142900011
Molecular FormulaC27H44F6O2
Molecular Weight514.64 g/mol
Exact Mass514.32
IUPAC Name2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
SMILESCC.CC1CCC(C2CCC(C(F)(F)OC3CCC(C4CC(F)C(F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C25H38F6O2.C2H6/c1-14-2-9-23(32-13-14)15-3-5-17(6-4-15)25(30,31)33-18-7-8-19(20(26)12-18)16-10-21(27)24(29)22(28)11-16;1-2/h14-24H,2-13H2,1H3;1-2H3
InChIKeyYZYRWMFKXJOFQT-UHFFFAOYSA-N
XLogP8.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane with MolForge

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
CID 142900012
2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane
CID 142900009
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
CID 71053788
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958
2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
CID 143005933
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
CID 143114481
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
CID 159305934
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143266127
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
CID 158324972
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
CID 126515035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane?
The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane (CID 142900011) is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane.
What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane?
The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane is CC.CC1CCC(C2CCC(C(F)(F)OC3CCC(C4CC(F)C(F)C(F)C4)C(F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane?
The InChIKey is YZYRWMFKXJOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F6O2.C2H6/c1-14-2-9-23(32-13-14)15-3-5-17(6-4-15)25(30,31)33-18-7-8-19(20(26)12-18)16-10-21(27)24(29)22(28)11-16;1-2/h14-24H,2-13H2,1H3;1-2H3.
What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane?
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane has a molecular weight of 514.64 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane is sourced from PubChem (CID 142900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).