2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane

C26H37F9O3 — CID 143005933

IUPAC2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CCC(OC(F)(F)F)CC4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C26H37F9O3/c1-13-2-7-22(36-12-13)14-8-18(27)23(19(28)9-14)15-10-20(29)24(21(30)11-15)25(31,32)37-16-3-5-17(6-4-16)38-26(33,34)35/h13-24H,2-12H2,1H3
InChIKeyMNJMUBZIQWUNHX-UHFFFAOYSA-N
MW568.56 g/mol
LogP7.66
Rot. Bonds6

About 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane

2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane (PubChem CID 143005933) has the molecular formula C26H37F9O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
PubChem CID143005933
Molecular FormulaC26H37F9O3
Molecular Weight568.56 g/mol
Exact Mass568.26
IUPAC Name2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CCC(OC(F)(F)F)CC4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C26H37F9O3/c1-13-2-7-22(36-12-13)14-8-18(27)23(19(28)9-14)15-10-20(29)24(21(30)11-15)25(31,32)37-16-3-5-17(6-4-16)38-26(33,34)35/h13-24H,2-12H2,1H3
InChIKeyMNJMUBZIQWUNHX-UHFFFAOYSA-N
XLogP7.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane (CID 143005933) is 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane is CC1CCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CCC(OC(F)(F)F)CC4)C(F)C3)C(F)C2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane?
The InChIKey is MNJMUBZIQWUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F9O3/c1-13-2-7-22(36-12-13)14-8-18(27)23(19(28)9-14)15-10-20(29)24(21(30)11-15)25(31,32)37-16-3-5-17(6-4-16)38-26(33,34)35/h13-24H,2-12H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane?
2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane has a molecular weight of 568.56 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane is sourced from PubChem (CID 143005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).