4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile

C16H10F3N3 — CID 174921966

IUPAC4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H10F3N3/c17-16(18,19)14-3-1-2-12(7-14)10-22-15-5-4-11(8-20)6-13(15)9-21/h1-7,22H,10H2
InChIKeyNJDHSBJLXVQVCU-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.06
Rot. Bonds3

About 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile

4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile (PubChem CID 174921966) has the molecular formula C16H10F3N3 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
PubChem CID174921966
Molecular FormulaC16H10F3N3
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H10F3N3/c17-16(18,19)14-3-1-2-12(7-14)10-22-15-5-4-11(8-20)6-13(15)9-21/h1-7,22H,10H2
InChIKeyNJDHSBJLXVQVCU-UHFFFAOYSA-N
XLogP4.06
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 44819185

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile (CID 174921966) is 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile is N#Cc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile?
The InChIKey is NJDHSBJLXVQVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3/c17-16(18,19)14-3-1-2-12(7-14)10-22-15-5-4-11(8-20)6-13(15)9-21/h1-7,22H,10H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile?
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile has a molecular weight of 301.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 174921966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).