2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile

C19H32F3NO2 — CID 23405430

IUPAC2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N
InChIInChI=1S/C19H32F3NO2/c1-5-11-24-15(4)25-18(19(20,21)22)10-8-7-9-17(18)16(6-2)12-14(3)13-23/h14-17H,5-12H2,1-4H3
InChIKeyHFJBIJVOFOEZOW-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.84
Rot. Bonds9

About 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile

2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile (PubChem CID 23405430) has the molecular formula C19H32F3NO2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile.

Molecular Properties

Compound Name2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
PubChem CID23405430
Molecular FormulaC19H32F3NO2
Molecular Weight363.46 g/mol
Exact Mass363.24
IUPAC Name2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N
InChIInChI=1S/C19H32F3NO2/c1-5-11-24-15(4)25-18(19(20,21)22)10-8-7-9-17(18)16(6-2)12-14(3)13-23/h14-17H,5-12H2,1-4H3
InChIKeyHFJBIJVOFOEZOW-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405404
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
2-Methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405433
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
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-methylhexanenitrile
CID 23405480
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405482
4-[3-(1-Methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405484
4-[4-(1-Ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405490
4-[4-(1-Methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The IUPAC name of 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile (CID 23405430) is 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile.
What is the SMILES notation for 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The canonical SMILES for 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile is CCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N.
What is the InChIKey of 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The InChIKey is HFJBIJVOFOEZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3NO2/c1-5-11-24-15(4)25-18(19(20,21)22)10-8-7-9-17(18)16(6-2)12-14(3)13-23/h14-17H,5-12H2,1-4H3.
What are the key properties of 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile has a molecular weight of 363.46 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile is sourced from PubChem (CID 23405430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).