2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile

C21H15F3N2 — CID 69108068

IUPAC2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NCc1ccccc1
InChIInChI=1S/C21H15F3N2/c22-21(23,24)19-9-6-16(7-10-19)17-8-11-20(18(12-17)13-25)26-14-15-4-2-1-3-5-15/h1-12,26H,14H2
InChIKeyRPCUOVNJAXQQDV-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.86
Rot. Bonds4

About 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile

2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 69108068) has the molecular formula C21H15F3N2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID69108068
Molecular FormulaC21H15F3N2
Molecular Weight352.36 g/mol
Exact Mass352.12
IUPAC Name2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NCc1ccccc1
InChIInChI=1S/C21H15F3N2/c22-21(23,24)19-9-6-16(7-10-19)17-8-11-20(18(12-17)13-25)26-14-15-4-2-1-3-5-15/h1-12,26H,14H2
InChIKeyRPCUOVNJAXQQDV-UHFFFAOYSA-N
XLogP5.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile (CID 69108068) is 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is RPCUOVNJAXQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2/c22-21(23,24)19-9-6-16(7-10-19)17-8-11-20(18(12-17)13-25)26-14-15-4-2-1-3-5-15/h1-12,26H,14H2.
What are the key properties of 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile?
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 352.36 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 69108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).