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

C17H30F2O — CID 57298880

IUPAC1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(OCC)C(F)C2F)CC1
InChIInChI=1S/C17H30F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h12-17H,3-11H2,1-2H3
InChIKeyXHPQVUOBONZJJY-UHFFFAOYSA-N
MW288.42 g/mol
LogP5.08
Rot. Bonds5

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

1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 57298880) has the molecular formula C17H30F2O and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
PubChem CID57298880
Molecular FormulaC17H30F2O
Molecular Weight288.42 g/mol
Exact Mass288.23
IUPAC Name1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(OCC)C(F)C2F)CC1
InChIInChI=1S/C17H30F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h12-17H,3-11H2,1-2H3
InChIKeyXHPQVUOBONZJJY-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.08
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-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane (CID 57298880) is 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(OCC)C(F)C2F)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is XHPQVUOBONZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h12-17H,3-11H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane?
1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 288.42 g/mol, XLogP of 5.08, 5 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-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 57298880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).