2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile

C31H56F3NO2 — CID 142139365

IUPAC2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC(C)(C)C)C(C)(C)C(C)(C)CC(C#N)C(C)(C)C
InChIInChI=1S/C31H56F3NO2/c1-13-18-36-22(2)37-30(31(32,33)34)17-15-14-16-24(30)25(20-26(3,4)5)29(11,12)28(9,10)19-23(21-35)27(6,7)8/h22-25H,13-20H2,1-12H3
InChIKeyCNIZUGLPRXVXJP-UHFFFAOYSA-N
MW531.79 g/mol
LogP9.95
Rot. Bonds11

About 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile

2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile (PubChem CID 142139365) has the molecular formula C31H56F3NO2 and a molecular weight of 531.79 g/mol. Its IUPAC name is 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile.

Molecular Properties

Compound Name2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile
PubChem CID142139365
Molecular FormulaC31H56F3NO2
Molecular Weight531.79 g/mol
Exact Mass531.43
IUPAC Name2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC(C)(C)C)C(C)(C)C(C)(C)CC(C#N)C(C)(C)C
InChIInChI=1S/C31H56F3NO2/c1-13-18-36-22(2)37-30(31(32,33)34)17-15-14-16-24(30)25(20-26(3,4)5)29(11,12)28(9,10)19-23(21-35)27(6,7)8/h22-25H,13-20H2,1-12H3
InChIKeyCNIZUGLPRXVXJP-UHFFFAOYSA-N
XLogP9.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile 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

2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405404
2,4-Dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
4-[3-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405476
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405479

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile?
The IUPAC name of 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile (CID 142139365) is 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile.
What is the SMILES notation for 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile?
The canonical SMILES for 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile is CCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC(C)(C)C)C(C)(C)C(C)(C)CC(C#N)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile?
The InChIKey is CNIZUGLPRXVXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F3NO2/c1-13-18-36-22(2)37-30(31(32,33)34)17-15-14-16-24(30)25(20-26(3,4)5)29(11,12)28(9,10)19-23(21-35)27(6,7)8/h22-25H,13-20H2,1-12H3.
What are the key properties of 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile?
2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile has a molecular weight of 531.79 g/mol, XLogP of 9.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile is sourced from PubChem (CID 142139365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).