2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane

C21H33F3O — CID 89258973

IUPAC2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane
SMILESCCCC1CCC(C2CCC3CC(C4CO4)C(F)C(F)C3C2F)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h12-21H,2-11H2,1H3
InChIKeyVKBXKJQQZXJEDT-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.67
Rot. Bonds4

About 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane

2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane (PubChem CID 89258973) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane.

Molecular Properties

Compound Name2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane
PubChem CID89258973
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane
SMILESCCCC1CCC(C2CCC3CC(C4CO4)C(F)C(F)C3C2F)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h12-21H,2-11H2,1H3
InChIKeyVKBXKJQQZXJEDT-UHFFFAOYSA-N
XLogP5.67
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
3-(4-ethylcyclohexyl)-1,2,8-trifluoro-7-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 71083265
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175
2-fluoro-3-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 56978976
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane?
The IUPAC name of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane (CID 89258973) is 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane.
What is the SMILES notation for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane?
The canonical SMILES for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane is CCCC1CCC(C2CCC3CC(C4CO4)C(F)C(F)C3C2F)CC1.
What is the InChIKey of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane?
The InChIKey is VKBXKJQQZXJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O/c1-2-3-12-4-6-13(7-5-12)15-9-8-14-10-16(17-11-25-17)20(23)21(24)18(14)19(15)22/h12-21H,2-11H2,1H3.
What are the key properties of 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane?
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane has a molecular weight of 358.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxirane is sourced from PubChem (CID 89258973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).