2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile

C13H12F3NO2 — CID 43331128

IUPAC2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1CCCO1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)10-3-4-12(9(6-10)7-17)19-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2
InChIKeyOZIBJLMOYQVMJO-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.13
Rot. Bonds3

About 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile

2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile (PubChem CID 43331128) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
PubChem CID43331128
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1CCCO1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)10-3-4-12(9(6-10)7-17)19-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2
InChIKeyOZIBJLMOYQVMJO-UHFFFAOYSA-N
XLogP3.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-2-ylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869488
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
2-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxolane
CID 63320630
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
2-[(1-aminocyclopentyl)methoxy]-5-(trifluoromethyl)benzonitrile
CID 64572246
2-(oxan-2-ylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869424
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
6-amino-4-(oxolan-2-ylmethoxy)pyridine-3-carbonitrile
CID 118036975
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile (CID 43331128) is 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1OCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile?
The InChIKey is OZIBJLMOYQVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)10-3-4-12(9(6-10)7-17)19-8-11-2-1-5-18-11/h3-4,6,11H,1-2,5,8H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile?
2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile has a molecular weight of 271.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).