4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile

C10H5F3N2O — CID 118845119

IUPAC4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
SMILESN#CCc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)16-9-5-7(6-15)1-2-8(9)3-4-14/h1-2,5H,3H2
InChIKeyJLDMMVZINSYLOR-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.52
Rot. Bonds2

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

4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile (PubChem CID 118845119) has the molecular formula C10H5F3N2O and a molecular weight of 226.16 g/mol. Its IUPAC name is 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
PubChem CID118845119
Molecular FormulaC10H5F3N2O
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
SMILESN#CCc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)16-9-5-7(6-15)1-2-8(9)3-4-14/h1-2,5H,3H2
InChIKeyJLDMMVZINSYLOR-UHFFFAOYSA-N
XLogP2.52
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
CID 121234688
2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
CID 166641126
2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
CID 82785825
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile (CID 118845119) is 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile is N#CCc1ccc(C#N)cc1OC(F)(F)F.
What is the InChIKey of 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile?
The InChIKey is JLDMMVZINSYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O/c11-10(12,13)16-9-5-7(6-15)1-2-8(9)3-4-14/h1-2,5H,3H2.
What are the key properties of 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile?
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile has a molecular weight of 226.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 118845119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).