4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile

C18H11F3N4 — CID 10712162

IUPAC4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)c(F)c2F)c2cncnc2)cc1
InChIInChI=1S/C18H11F3N4/c19-16-6-3-13(17(20)18(16)21)10-25(15-8-23-11-24-9-15)14-4-1-12(7-22)2-5-14/h1-6,8-9,11H,10H2
InChIKeyAQJXNUIZQZBWLB-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.10
Rot. Bonds4

About 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile

4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile (PubChem CID 10712162) has the molecular formula C18H11F3N4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
PubChem CID10712162
Molecular FormulaC18H11F3N4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)c(F)c2F)c2cncnc2)cc1
InChIInChI=1S/C18H11F3N4/c19-16-6-3-13(17(20)18(16)21)10-25(15-8-23-11-24-9-15)14-4-1-12(7-22)2-5-14/h1-6,8-9,11H,10H2
InChIKeyAQJXNUIZQZBWLB-UHFFFAOYSA-N
XLogP4.10
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile (CID 10712162) is 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccc(F)c(F)c2F)c2cncnc2)cc1.
What is the InChIKey of 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
The InChIKey is AQJXNUIZQZBWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4/c19-16-6-3-13(17(20)18(16)21)10-25(15-8-23-11-24-9-15)14-4-1-12(7-22)2-5-14/h1-6,8-9,11H,10H2.
What are the key properties of 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile?
4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile has a molecular weight of 340.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[pyrimidin-5-yl-[(2,3,4-trifluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 10712162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).