3,4-dichloro-5-(trifluoromethyl)benzonitrile

C8H2Cl2F3N — CID 71384965

IUPAC3,4-dichloro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H2Cl2F3N/c9-6-2-4(3-14)1-5(7(6)10)8(11,12)13/h1-2H
InChIKeyHJTIGEGEIQXAGV-UHFFFAOYSA-N
MW240.01 g/mol
LogP3.88
Rot. Bonds

About 3,4-dichloro-5-(trifluoromethyl)benzonitrile

3,4-dichloro-5-(trifluoromethyl)benzonitrile (PubChem CID 71384965) has the molecular formula C8H2Cl2F3N and a molecular weight of 240.01 g/mol. Its IUPAC name is 3,4-dichloro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3,4-dichloro-5-(trifluoromethyl)benzonitrile
PubChem CID71384965
Molecular FormulaC8H2Cl2F3N
Molecular Weight240.01 g/mol
Exact Mass238.95
IUPAC Name3,4-dichloro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H2Cl2F3N/c9-6-2-4(3-14)1-5(7(6)10)8(11,12)13/h1-2H
InChIKeyHJTIGEGEIQXAGV-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.01
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3,4-dichloro-5-(trifluoromethyl)benzonitrile (CID 71384965) is 3,4-dichloro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3,4-dichloro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3,4-dichloro-5-(trifluoromethyl)benzonitrile is N#Cc1cc(Cl)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3,4-dichloro-5-(trifluoromethyl)benzonitrile?
The InChIKey is HJTIGEGEIQXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3N/c9-6-2-4(3-14)1-5(7(6)10)8(11,12)13/h1-2H.
What are the key properties of 3,4-dichloro-5-(trifluoromethyl)benzonitrile?
3,4-dichloro-5-(trifluoromethyl)benzonitrile has a molecular weight of 240.01 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71384965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).