3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile

C10H5F3N2 — CID 162523451

IUPAC3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C10H5F3N2/c11-10(12,13)9-2-1-7(6-15)5-8(9)3-4-14/h1-2,5H,3H2
InChIKeyIZROFIJBLBJOLX-UHFFFAOYSA-N
MW210.16 g/mol
LogP2.64
Rot. Bonds1

About 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 162523451) has the molecular formula C10H5F3N2 and a molecular weight of 210.16 g/mol. Its IUPAC name is 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
PubChem CID162523451
Molecular FormulaC10H5F3N2
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Name3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C10H5F3N2/c11-10(12,13)9-2-1-7(6-15)5-8(9)3-4-14/h1-2,5H,3H2
InChIKeyIZROFIJBLBJOLX-UHFFFAOYSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]acetonitrile
CID 115111000
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 170996563
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
2-[2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704330

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile (CID 162523451) is 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile is N#CCc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is IZROFIJBLBJOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2/c11-10(12,13)9-2-1-7(6-15)5-8(9)3-4-14/h1-2,5H,3H2.
What are the key properties of 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 210.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162523451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).