1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C21H35F3O — CID 118592236

IUPAC1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F
InChIInChI=1S/C21H35F3O/c1-3-25-19-11-10-17(20(23)21(19)24)15-8-9-16(18(22)12-15)14-6-4-13(2)5-7-14/h13-21H,3-12H2,1-2H3
InChIKeyXGBVEHBTXBXQPS-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.06
Rot. Bonds4

About 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 118592236) has the molecular formula C21H35F3O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID118592236
Molecular FormulaC21H35F3O
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Name1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F
InChIInChI=1S/C21H35F3O/c1-3-25-19-11-10-17(20(23)21(19)24)15-8-9-16(18(22)12-15)14-6-4-13(2)5-7-14/h13-21H,3-12H2,1-2H3
InChIKeyXGBVEHBTXBXQPS-UHFFFAOYSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 118592236) is 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is CCOC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)C(F)C1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is XGBVEHBTXBXQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O/c1-3-25-19-11-10-17(20(23)21(19)24)15-8-9-16(18(22)12-15)14-6-4-13(2)5-7-14/h13-21H,3-12H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 360.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 118592236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).