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

C16H13F3N2 — CID 63511664

IUPAC2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C16H13F3N2/c1-11-3-6-14(7-4-11)21(2)15-8-5-13(16(17,18)19)9-12(15)10-20/h3-9H,1-2H3
InChIKeyLDFMCEFZSPQPKM-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.65
Rot. Bonds2

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

2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile (PubChem CID 63511664) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
PubChem CID63511664
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C16H13F3N2/c1-11-3-6-14(7-4-11)21(2)15-8-5-13(16(17,18)19)9-12(15)10-20/h3-9H,1-2H3
InChIKeyLDFMCEFZSPQPKM-UHFFFAOYSA-N
XLogP4.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-(Dimethylamino)phenyl)-2-phenylacrylonitrile
CID 5377203
3-(4-(Dimethylamino)phenyl)-2-(4-fluorophenyl)acrylonitrile
CID 853950
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134
Fidas-3
CID 51039205
(2Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
Propanedinitrile, 2-[[4-[ethyl(phenylmethyl)amino]phenyl]methylene]-
CID 17545865
2-[(2E)-2-(1,4-dimethylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 1910761
2-[(2E)-2-(1-methylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 2323364
3-(4-(Dimethylamino)phenyl)-2-(4-methylphenyl)acrylonitrile
CID 5377626
6-(3-Cyano-5-fluorophenyl)-1,2-dihydro-2,2,4-trimethylquinoline
CID 9839013
5-[4-(Dimethylamino)phenyl]-2,4-pentadienylidenemalononitrile
CID 71529644

Frequently Asked Questions

What is the IUPAC name of 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile (CID 63511664) is 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile is Cc1ccc(N(C)c2ccc(C(F)(F)F)cc2C#N)cc1.
What is the InChIKey of 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is LDFMCEFZSPQPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-3-6-14(7-4-11)21(2)15-8-5-13(16(17,18)19)9-12(15)10-20/h3-9H,1-2H3.
What are the key properties of 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile?
2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,4-dimethylanilino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63511664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).