2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile

C19H30F3NO2 — CID 23405405

IUPAC2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C19H30F3NO2/c1-4-17(3,12-14(2)13-23)15-8-7-10-18(15,19(20,21)22)25-16-9-5-6-11-24-16/h14-16H,4-12H2,1-3H3
InChIKeyABNBBCRXESPZTG-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.60
Rot. Bonds6

About 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile

2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile (PubChem CID 23405405) has the molecular formula C19H30F3NO2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile.

Molecular Properties

Compound Name2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
PubChem CID23405405
Molecular FormulaC19H30F3NO2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C19H30F3NO2/c1-4-17(3,12-14(2)13-23)15-8-7-10-18(15,19(20,21)22)25-16-9-5-6-11-24-16/h14-16H,4-12H2,1-3H3
InChIKeyABNBBCRXESPZTG-UHFFFAOYSA-N
XLogP5.60
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-Methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405431
2-Methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405433
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405479
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405481
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405482
4-[3-(1-Methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405483
4-[3-(1-Methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405484
4-[4-(1-Methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405493
2-Tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile
CID 142139367
2-[2-(2,2,5,5-Tetramethylheptan-4-yl)-1-(trifluoromethyl)cyclopentyl]oxyoxane
CID 142139378

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The IUPAC name of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile (CID 23405405) is 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile.
What is the SMILES notation for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The canonical SMILES for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile is CCC(C)(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The InChIKey is ABNBBCRXESPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO2/c1-4-17(3,12-14(2)13-23)15-8-7-10-18(15,19(20,21)22)25-16-9-5-6-11-24-16/h14-16H,4-12H2,1-3H3.
What are the key properties of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile has a molecular weight of 361.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile is sourced from PubChem (CID 23405405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).