4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile

C16H13F3N2 — CID 43320662

IUPAC4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-10-5-11(2)7-14(6-10)21-13-4-3-12(9-20)15(8-13)16(17,18)19/h3-8,21H,1-2H3
InChIKeyYVXAUDFBLOQHOM-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.94
Rot. Bonds2

About 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile

4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43320662) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
PubChem CID43320662
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(C)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-10-5-11(2)7-14(6-10)21-13-4-3-12(9-20)15(8-13)16(17,18)19/h3-8,21H,1-2H3
InChIKeyYVXAUDFBLOQHOM-UHFFFAOYSA-N
XLogP4.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(3-ethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320672
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 80829212
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 114837184
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile (CID 43320662) is 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile is Cc1cc(C)cc(Nc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is YVXAUDFBLOQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-10-5-11(2)7-14(6-10)21-13-4-3-12(9-20)15(8-13)16(17,18)19/h3-8,21H,1-2H3.
What are the key properties of 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).