3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile

C12H12F3NO — CID 138616791

IUPAC3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(C)OCc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-8(2)17-7-10-3-9(6-16)4-11(5-10)12(13,14)15/h3-5,8H,7H2,1-2H3
InChIKeyDPHDJEOACGWYDY-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.50
Rot. Bonds3

About 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile

3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 138616791) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
PubChem CID138616791
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(C)OCc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-8(2)17-7-10-3-9(6-16)4-11(5-10)12(13,14)15/h3-5,8H,7H2,1-2H3
InChIKeyDPHDJEOACGWYDY-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile (CID 138616791) is 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile is CC(C)OCc1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is DPHDJEOACGWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8(2)17-7-10-3-9(6-16)4-11(5-10)12(13,14)15/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile?
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138616791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).