3-methyl-5-(trifluoromethoxy)benzonitrile

C9H6F3NO — CID 21412932

IUPAC3-methyl-5-(trifluoromethoxy)benzonitrile
SMILESCc1cc(C#N)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,1H3
InChIKeyRUVNGFLRCPBNJK-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.77
Rot. Bonds1

About 3-methyl-5-(trifluoromethoxy)benzonitrile

3-methyl-5-(trifluoromethoxy)benzonitrile (PubChem CID 21412932) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethoxy)benzonitrile
PubChem CID21412932
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name3-methyl-5-(trifluoromethoxy)benzonitrile
SMILESCc1cc(C#N)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,1H3
InChIKeyRUVNGFLRCPBNJK-UHFFFAOYSA-N
XLogP2.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 149220906
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135740671
3-butoxy-5-methylbenzonitrile
CID 89108938
ethane;3-methyl-5-phenoxybenzonitrile
CID 145044445
6-methyl-4-[3-methyl-5-(trifluoromethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586808
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
CID 157376423
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-methyl-5-(trifluoromethoxy)benzonitrile (CID 21412932) is 3-methyl-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-methyl-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-methyl-5-(trifluoromethoxy)benzonitrile is Cc1cc(C#N)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(trifluoromethoxy)benzonitrile?
The InChIKey is RUVNGFLRCPBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethoxy)benzonitrile?
3-methyl-5-(trifluoromethoxy)benzonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 21412932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).