3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile

C12H9F3N2O — CID 163698209

IUPAC3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
SMILESCC(C#N)COc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O/c1-8(5-16)7-18-11-4-9(6-17)2-3-10(11)12(13,14)15/h2-4,8H,7H2,1H3
InChIKeyJYRZEECYGOLKEV-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.12
Rot. Bonds3

About 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile

3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile (PubChem CID 163698209) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
PubChem CID163698209
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
SMILESCC(C#N)COc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O/c1-8(5-16)7-18-11-4-9(6-17)2-3-10(11)12(13,14)15/h2-4,8H,7H2,1H3
InChIKeyJYRZEECYGOLKEV-UHFFFAOYSA-N
XLogP3.12
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
CID 115468396
3-tert-butyl-4-(2-methylpropoxy)benzonitrile
CID 82263936
CID 59749252
CID 59749252
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
CID 167920569
4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
CID 64758305
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile (CID 163698209) is 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile is CC(C#N)COc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile?
The InChIKey is JYRZEECYGOLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-8(5-16)7-18-11-4-9(6-17)2-3-10(11)12(13,14)15/h2-4,8H,7H2,1H3.
What are the key properties of 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile?
3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile has a molecular weight of 254.21 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).