2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile

C19H30F3NO2 — CID 23405433

IUPAC2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCC(CC(C)C#N)C1CCC(OC2CCCCO2)(C(F)(F)F)CC1
InChIInChI=1S/C19H30F3NO2/c1-3-15(12-14(2)13-23)16-7-9-18(10-8-16,19(20,21)22)25-17-6-4-5-11-24-17/h14-17H,3-12H2,1-2H3
InChIKeyITLJFRZRMKWIKM-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.60
Rot. Bonds6

About 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile

2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile (PubChem CID 23405433) has the molecular formula C19H30F3NO2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile.

Molecular Properties

Compound Name2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
PubChem CID23405433
Molecular FormulaC19H30F3NO2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCC(CC(C)C#N)C1CCC(OC2CCCCO2)(C(F)(F)F)CC1
InChIInChI=1S/C19H30F3NO2/c1-3-15(12-14(2)13-23)16-7-9-18(10-8-16,19(20,21)22)25-17-6-4-5-11-24-17/h14-17H,3-12H2,1-2H3
InChIKeyITLJFRZRMKWIKM-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-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405405
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-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405431
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-methylhexanenitrile
CID 23405478
4-[4-(1-Ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405490
4-[4-(1-Methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405493
2,6-Difluoro-4-[5-(4-methylcyclohexyl)-1,3-dioxan-2-yl]cyclohexane-1-carbonitrile
CID 71200833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The IUPAC name of 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile (CID 23405433) is 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile.
What is the SMILES notation for 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The canonical SMILES for 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile is CCC(CC(C)C#N)C1CCC(OC2CCCCO2)(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The InChIKey is ITLJFRZRMKWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO2/c1-3-15(12-14(2)13-23)16-7-9-18(10-8-16,19(20,21)22)25-17-6-4-5-11-24-17/h14-17H,3-12H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
2-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]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-methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile is sourced from PubChem (CID 23405433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).