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

C23H40F2O — CID 118971049

IUPAC1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C3CCC(OCC)C(F)C3F)CC2)CC1
InChIInChI=1S/C23H40F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h16-23H,3-15H2,1-2H3
InChIKeyWKAGBVZFDDBNOR-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.89
Rot. Bonds6

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

1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 118971049) has the molecular formula C23H40F2O and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID118971049
Molecular FormulaC23H40F2O
Molecular Weight370.57 g/mol
Exact Mass370.30
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C3CCC(OCC)C(F)C3F)CC2)CC1
InChIInChI=1S/C23H40F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h16-23H,3-15H2,1-2H3
InChIKeyWKAGBVZFDDBNOR-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.89
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-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (CID 118971049) is 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(C3CCC(OCC)C(F)C3F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is WKAGBVZFDDBNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h16-23H,3-15H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 370.57 g/mol, XLogP of 6.89, 6 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-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 118971049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).