4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile

C16H13F3N2 — CID 43687029

IUPAC4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cccc(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c1-11-3-2-4-13(7-11)10-21-15-6-5-12(9-20)8-14(15)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyDHRURLTVPDKDJK-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.50
Rot. Bonds3

About 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 43687029) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID43687029
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cccc(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2/c1-11-3-2-4-13(7-11)10-21-15-6-5-12(9-20)8-14(15)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyDHRURLTVPDKDJK-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-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 43687029) is 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile is Cc1cccc(CNc2ccc(C#N)cc2C(F)(F)F)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DHRURLTVPDKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-3-2-4-13(7-11)10-21-15-6-5-12(9-20)8-14(15)16(17,18)19/h2-8,21H,10H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)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 4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43687029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).