3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile

C10H8F3NO — CID 149220906

IUPAC3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1cc(C#N)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-7-2-8(5-14)4-9(3-7)15-6-10(11,12)13/h2-4H,6H2,1H3
InChIKeyXIKVVVIMXYMCIG-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.81
Rot. Bonds2

About 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile

3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 149220906) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID149220906
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1cc(C#N)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-7-2-8(5-14)4-9(3-7)15-6-10(11,12)13/h2-4H,6H2,1H3
InChIKeyXIKVVVIMXYMCIG-UHFFFAOYSA-N
XLogP2.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
3-butoxy-5-methylbenzonitrile
CID 89108938
1-chloro-3-methyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
CID 155737841
1-cyclopropyl-3-methyl-5-(2,2,2-trifluoroethoxy)benzene
CID 176658555
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 164886297
3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
CID 161239884
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate
CID 118084192
3-(3-bromo-2,2-dimethylpropoxy)-5-methoxybenzonitrile
CID 103566652
ethane;3-methyl-5-phenoxybenzonitrile
CID 145044445
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
3-(cyclopropylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 155293443

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile (CID 149220906) is 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile is Cc1cc(C#N)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is XIKVVVIMXYMCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-7-2-8(5-14)4-9(3-7)15-6-10(11,12)13/h2-4H,6H2,1H3.
What are the key properties of 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile?
3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 215.17 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 149220906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).