(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H34F2O — CID 20810902

IUPAC(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(C2CCC3C[C@H](OC=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C21H34F2O/c1-2-3-15-4-6-16(7-5-15)17-8-9-19-13-20(24-14-21(22)23)11-10-18(19)12-17/h14-20H,2-13H2,1H3/t15?,16?,17?,18-,19?,20-/m1/s1
InChIKeyVWNKBOHRCOVIIY-IOPZLGEHSA-N
MW340.50 g/mol
LogP6.93
Rot. Bonds5

About (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20810902) has the molecular formula C21H34F2O and a molecular weight of 340.50 g/mol. Its IUPAC name is (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20810902
Molecular FormulaC21H34F2O
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCC1CCC(C2CCC3C[C@H](OC=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C21H34F2O/c1-2-3-15-4-6-16(7-5-15)17-8-9-19-13-20(24-14-21(22)23)11-10-18(19)12-17/h14-20H,2-13H2,1H3/t15?,16?,17?,18-,19?,20-/m1/s1
InChIKeyVWNKBOHRCOVIIY-IOPZLGEHSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20810902) is (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC(C2CCC3C[C@H](OC=C(F)F)CC[C@@H]3C2)CC1.
What is the InChIKey of (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is VWNKBOHRCOVIIY-IOPZLGEHSA-N. The full InChI is InChI=1S/C21H34F2O/c1-2-3-15-4-6-16(7-5-15)17-8-9-19-13-20(24-14-21(22)23)11-10-18(19)12-17/h14-20H,2-13H2,1H3/t15?,16?,17?,18-,19?,20-/m1/s1.
What are the key properties of (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 340.50 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20810902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).