1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane

C17H27F3O2 — CID 118181687

IUPAC1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
SMILESC=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1
InChIInChI=1S/C17H27F3O2/c1-3-9-22-11-5-6-12(14(18)10-11)13-7-8-15(21-4-2)17(20)16(13)19/h3,11-17H,1,4-10H2,2H3
InChIKeyMBSIHWYEHJWSGR-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.19
Rot. Bonds6

About 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane

1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane (PubChem CID 118181687) has the molecular formula C17H27F3O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
PubChem CID118181687
Molecular FormulaC17H27F3O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
SMILESC=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1
InChIInChI=1S/C17H27F3O2/c1-3-9-22-11-5-6-12(14(18)10-11)13-7-8-15(21-4-2)17(20)16(13)19/h3,11-17H,1,4-10H2,2H3
InChIKeyMBSIHWYEHJWSGR-UHFFFAOYSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-Difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane
CID 20599463
2-(2,2-Difluoroethenyl)-5-(4-ethoxycyclohexyl)oxane
CID 20599475
2,3-Difluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexane
CID 20645952
2,3-Difluoro-1-(4-methylcyclohexyl)-4-prop-1-en-2-yloxycyclohexane
CID 20645957
1-(3-Fluoropropyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 54120049
2,3-Difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane
CID 59348911
1,1-Difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane
CID 59499054
1-Ethyl-4-[4-(1,2,3,3-tetrafluoroprop-2-enoxy)cyclohexyl]cyclohexane
CID 71187754
1-Cyclohexyl-2,3-difluoro-4-prop-1-en-2-yloxycyclohexane
CID 89022659
2,3-Difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 89341006
2,3-Difluoro-1-(4-methylheptyl)-4-prop-2-enoxycyclohexane
CID 89799186
(1R)-2,3-difluoro-1-(4-methylheptyl)-4-prop-2-enoxycyclohexane
CID 89891559

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane (CID 118181687) is 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane is C=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The InChIKey is MBSIHWYEHJWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O2/c1-3-9-22-11-5-6-12(14(18)10-11)13-7-8-15(21-4-2)17(20)16(13)19/h3,11-17H,1,4-10H2,2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane has a molecular weight of 320.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane is sourced from PubChem (CID 118181687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).