4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile

C16H12ClF3N2O — CID 43052609

IUPAC4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Cl)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3N2O/c17-13-5-6-15(23-10-16(18,19)20)14(7-13)22-9-12-3-1-11(8-21)2-4-12/h1-7,22H,9-10H2
InChIKeyJPAOHOZSPZSMCP-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.76
Rot. Bonds5

About 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile

4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile (PubChem CID 43052609) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
PubChem CID43052609
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Cl)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3N2O/c17-13-5-6-15(23-10-16(18,19)20)14(7-13)22-9-12-3-1-11(8-21)2-4-12/h1-7,22H,9-10H2
InChIKeyJPAOHOZSPZSMCP-UHFFFAOYSA-N
XLogP4.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile (CID 43052609) is 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2cc(Cl)ccc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile?
The InChIKey is JPAOHOZSPZSMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c17-13-5-6-15(23-10-16(18,19)20)14(7-13)22-9-12-3-1-11(8-21)2-4-12/h1-7,22H,9-10H2.
What are the key properties of 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile?
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile has a molecular weight of 340.73 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile is sourced from PubChem (CID 43052609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).