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

C16H13F3N2 — CID 63510824

IUPAC4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(N(C)c2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-11-4-3-5-13(8-11)21(2)14-7-6-12(10-20)15(9-14)16(17,18)19/h3-9H,1-2H3
InChIKeyIFWBFSJKDSTXQZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.65
Rot. Bonds2

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

4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile (PubChem CID 63510824) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
PubChem CID63510824
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(N(C)c2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2/c1-11-4-3-5-13(8-11)21(2)14-7-6-12(10-20)15(9-14)16(17,18)19/h3-9H,1-2H3
InChIKeyIFWBFSJKDSTXQZ-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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Frequently Asked Questions

What is the IUPAC name of 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile (CID 63510824) is 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile is Cc1cccc(N(C)c2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is IFWBFSJKDSTXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-11-4-3-5-13(8-11)21(2)14-7-6-12(10-20)15(9-14)16(17,18)19/h3-9H,1-2H3.
What are the key properties of 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile?
4-(N,3-dimethylanilino)-2-(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 4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63510824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).