2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane

C26H37F9O2 — CID 143114481

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
SMILESCC1CCCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C26H37F9O2/c1-12-3-2-4-22(36-11-12)13-5-16(27)23(17(28)6-13)14-7-18(29)24(19(30)8-14)26(34,35)37-15-9-20(31)25(33)21(32)10-15/h12-25H,2-11H2,1H3
InChIKeyGVBIQFZWQGIBJN-UHFFFAOYSA-N
MW552.56 g/mol
LogP7.38
Rot. Bonds5

About 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane

2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane (PubChem CID 143114481) has the molecular formula C26H37F9O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
PubChem CID143114481
Molecular FormulaC26H37F9O2
Molecular Weight552.56 g/mol
Exact Mass552.26
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
SMILESCC1CCCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C26H37F9O2/c1-12-3-2-4-22(36-11-12)13-5-16(27)23(17(28)6-13)14-7-18(29)24(19(30)8-14)26(34,35)37-15-9-20(31)25(33)21(32)10-15/h12-25H,2-11H2,1H3
InChIKeyGVBIQFZWQGIBJN-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane (CID 143114481) is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane is CC1CCCC(C2CC(F)C(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane?
The InChIKey is GVBIQFZWQGIBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F9O2/c1-12-3-2-4-22(36-11-12)13-5-16(27)23(17(28)6-13)14-7-18(29)24(19(30)8-14)26(34,35)37-15-9-20(31)25(33)21(32)10-15/h12-25H,2-11H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane?
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane has a molecular weight of 552.56 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane is sourced from PubChem (CID 143114481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).