3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile

C11H7F3N2O — CID 103368272

IUPAC3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9(6-16)7-17-10-3-1-2-8(4-10)5-15/h1-4,9H,7H2
InChIKeyOGKLGIVPPOMDGI-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.64
Rot. Bonds3

About 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile

3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile (PubChem CID 103368272) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
PubChem CID103368272
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)9(6-16)7-17-10-3-1-2-8(4-10)5-15/h1-4,9H,7H2
InChIKeyOGKLGIVPPOMDGI-UHFFFAOYSA-N
XLogP2.64
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3,3,3-trifluoro-2-[(4-methylsulfanylphenoxy)methyl]propanenitrile
CID 103368397
3-[[2-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 150029896
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
3-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 43231297
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile?
The IUPAC name of 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile (CID 103368272) is 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile.
What is the SMILES notation for 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile?
The canonical SMILES for 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile is N#Cc1cccc(OCC(C#N)C(F)(F)F)c1.
What is the InChIKey of 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile?
The InChIKey is OGKLGIVPPOMDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)9(6-16)7-17-10-3-1-2-8(4-10)5-15/h1-4,9H,7H2.
What are the key properties of 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile?
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile has a molecular weight of 240.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile is sourced from PubChem (CID 103368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).