4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile

C15H9ClF3NO — CID 43364396

IUPAC4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Cl)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9ClF3NO/c1-9-2-5-13(16)14(6-9)21-11-4-3-10(8-20)12(7-11)15(17,18)19/h2-7H,1H3
InChIKeyKRNVGVDDQVVUPX-UHFFFAOYSA-N
MW311.69 g/mol
LogP5.33
Rot. Bonds2

About 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 43364396) has the molecular formula C15H9ClF3NO and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID43364396
Molecular FormulaC15H9ClF3NO
Molecular Weight311.69 g/mol
Exact Mass311.03
IUPAC Name4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(Cl)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9ClF3NO/c1-9-2-5-13(16)14(6-9)21-11-4-3-10(8-20)12(7-11)15(17,18)19/h2-7H,1H3
InChIKeyKRNVGVDDQVVUPX-UHFFFAOYSA-N
XLogP5.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.69
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dichlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320716
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674717
4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
1-chloro-4-methyl-2-(3-methylphenoxy)benzene
CID 54166558

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 43364396) is 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile is Cc1ccc(Cl)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KRNVGVDDQVVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO/c1-9-2-5-13(16)14(6-9)21-11-4-3-10(8-20)12(7-11)15(17,18)19/h2-7H,1H3.
What are the key properties of 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 311.69 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43364396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).