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

C18H28F3NO2 — CID 23405431

IUPAC2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCC(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C18H28F3NO2/c1-3-14(11-13(2)12-22)15-7-6-9-17(15,18(19,20)21)24-16-8-4-5-10-23-16/h13-16H,3-11H2,1-2H3
InChIKeyPJTHOIRHNRCMCK-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.21
Rot. Bonds6

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

2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile (PubChem CID 23405431) has the molecular formula C18H28F3NO2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile.

Molecular Properties

Compound Name2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
PubChem CID23405431
Molecular FormulaC18H28F3NO2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCC(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C18H28F3NO2/c1-3-14(11-13(2)12-22)15-7-6-9-17(15,18(19,20)21)24-16-8-4-5-10-23-16/h13-16H,3-11H2,1-2H3
InChIKeyPJTHOIRHNRCMCK-UHFFFAOYSA-N
XLogP5.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The IUPAC name of 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile (CID 23405431) is 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile.
What is the SMILES notation for 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The canonical SMILES for 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile is CCC(CC(C)C#N)C1CCCC1(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
The InChIKey is PJTHOIRHNRCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NO2/c1-3-14(11-13(2)12-22)15-7-6-9-17(15,18(19,20)21)24-16-8-4-5-10-23-16/h13-16H,3-11H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile?
2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile has a molecular weight of 347.42 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile is sourced from PubChem (CID 23405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).