2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile

C11H5Cl2F3N4 — CID 19778354

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile
SMILESN#CC(c1cn[nH]n1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)6(3-17)9-4-18-20-19-9/h1-2,4,6H,(H,18,19,20)
InChIKeyKVBMNBLTOODZST-UHFFFAOYSA-N
MW321.09 g/mol
LogP3.79
Rot. Bonds2

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile (PubChem CID 19778354) has the molecular formula C11H5Cl2F3N4 and a molecular weight of 321.09 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile
PubChem CID19778354
Molecular FormulaC11H5Cl2F3N4
Molecular Weight321.09 g/mol
Exact Mass319.98
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile
SMILESN#CC(c1cn[nH]n1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)6(3-17)9-4-18-20-19-9/h1-2,4,6H,(H,18,19,20)
InChIKeyKVBMNBLTOODZST-UHFFFAOYSA-N
XLogP3.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile (CID 19778354) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile is N#CC(c1cn[nH]n1)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile?
The InChIKey is KVBMNBLTOODZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)6(3-17)9-4-18-20-19-9/h1-2,4,6H,(H,18,19,20).
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile has a molecular weight of 321.09 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(2H-triazol-4-yl)acetonitrile is sourced from PubChem (CID 19778354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).