5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile

C16H13F3N2 — CID 107926869

IUPAC5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H13F3N2/c1-11-5-6-15(13(7-11)9-20)21-10-12-3-2-4-14(8-12)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyGYJPZZHHPBLWKP-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.50
Rot. Bonds3

About 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile

5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 107926869) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID107926869
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
SMILESCc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H13F3N2/c1-11-5-6-15(13(7-11)9-20)21-10-12-3-2-4-14(8-12)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyGYJPZZHHPBLWKP-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
CID 107543356
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]phenol
CID 106954168
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile (CID 107926869) is 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile is Cc1ccc(NCc2cccc(C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is GYJPZZHHPBLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-5-6-15(13(7-11)9-20)21-10-12-3-2-4-14(8-12)16(17,18)19/h2-8,21H,10H2,1H3.
What are the key properties of 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile?
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 107926869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).