3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile

C11H10F3NO — CID 66275457

IUPAC3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
SMILESCC(OCc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-8(11(12,13)14)16-7-10-4-2-3-9(5-10)6-15/h2-5,8H,7H2,1H3
InChIKeyUFRVFIHSZVAPMF-UHFFFAOYSA-N
MW229.20 g/mol
LogP3.03
Rot. Bonds3

About 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile

3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile (PubChem CID 66275457) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
PubChem CID66275457
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
SMILESCC(OCc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c1-8(11(12,13)14)16-7-10-4-2-3-9(5-10)6-15/h2-5,8H,7H2,1H3
InChIKeyUFRVFIHSZVAPMF-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 144882319
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(2-methylbutyl)benzonitrile
CID 56618618
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
CID 117047146
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
(3-cyanophenyl)methoxy-hydroxy-oxophosphanium
CID 175462274

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile (CID 66275457) is 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile is CC(OCc1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile?
The InChIKey is UFRVFIHSZVAPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-8(11(12,13)14)16-7-10-4-2-3-9(5-10)6-15/h2-5,8H,7H2,1H3.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile?
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile has a molecular weight of 229.20 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 66275457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).