4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

C18H30F3NO2 — CID 23405493

IUPAC4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)CC1
InChIInChI=1S/C18H30F3NO2/c1-6-16(4,11-13(2)12-22)15-7-9-17(10-8-15,18(19,20)21)24-14(3)23-5/h13-15H,6-11H2,1-5H3
InChIKeyHVCYMGKDPKQBCM-UHFFFAOYSA-N
MW349.44 g/mol
LogP5.45
Rot. Bonds7

About 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (PubChem CID 23405493) has the molecular formula C18H30F3NO2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
PubChem CID23405493
Molecular FormulaC18H30F3NO2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)CC1
InChIInChI=1S/C18H30F3NO2/c1-6-16(4,11-13(2)12-22)15-7-9-17(10-8-15,18(19,20)21)24-14(3)23-5/h13-15H,6-11H2,1-5H3
InChIKeyHVCYMGKDPKQBCM-UHFFFAOYSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.44
LogP ≤ 55.45
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-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405405
2,4-Dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
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
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]-2,4-dimethylhexanenitrile
CID 23405479
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405481

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (CID 23405493) is 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is CCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The InChIKey is HVCYMGKDPKQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO2/c1-6-16(4,11-13(2)12-22)15-7-9-17(10-8-15,18(19,20)21)24-14(3)23-5/h13-15H,6-11H2,1-5H3.
What are the key properties of 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile has a molecular weight of 349.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).