4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile

C18H11F3N4 — CID 10807048

IUPAC4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H11F3N4/c19-18(20,21)14-3-7-16(8-4-14)25(17-10-23-12-24-11-17)15-5-1-13(9-22)2-6-15/h1-8,10-12H
InChIKeyVLKMLGOMUYFPCI-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.84
Rot. Bonds3

About 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile

4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 10807048) has the molecular formula C18H11F3N4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID10807048
Molecular FormulaC18H11F3N4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H11F3N4/c19-18(20,21)14-3-7-16(8-4-14)25(17-10-23-12-24-11-17)15-5-1-13(9-22)2-6-15/h1-8,10-12H
InChIKeyVLKMLGOMUYFPCI-UHFFFAOYSA-N
XLogP4.84
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile (CID 10807048) is 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2cncnc2)cc1.
What is the InChIKey of 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is VLKMLGOMUYFPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4/c19-18(20,21)14-3-7-16(8-4-14)25(17-10-23-12-24-11-17)15-5-1-13(9-22)2-6-15/h1-8,10-12H.
What are the key properties of 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile?
4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 340.31 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-pyrimidin-5-yl-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 10807048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).