3-methyl-5-(trifluoromethyl)benzonitrile

C9H6F3N — CID 2775595

IUPAC3-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
InChIKeyCSJHJNBBWUGJFY-UHFFFAOYSA-N
MW185.15 g/mol
LogP2.89
Rot. Bonds

About 3-methyl-5-(trifluoromethyl)benzonitrile

3-methyl-5-(trifluoromethyl)benzonitrile (PubChem CID 2775595) has the molecular formula C9H6F3N and a molecular weight of 185.15 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)benzonitrile
PubChem CID2775595
Molecular FormulaC9H6F3N
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name3-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3
InChIKeyCSJHJNBBWUGJFY-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-5-(trifluoromethyl)benzonitrile (CID 2775595) is 3-methyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)benzonitrile is Cc1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is CSJHJNBBWUGJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)benzonitrile?
3-methyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 185.15 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 2775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).