4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile

C14H11F3N4 — CID 42960326

IUPAC4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1
InChIInChI=1S/C14H11F3N4/c1-9(11-4-2-10(8-18)3-5-11)20-13-19-7-6-12(21-13)14(15,16)17/h2-7,9H,1H3,(H,19,20,21)
InChIKeyFVHLOVXIWSVTTO-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.54
Rot. Bonds3

About 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile

4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile (PubChem CID 42960326) has the molecular formula C14H11F3N4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile
PubChem CID42960326
Molecular FormulaC14H11F3N4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1
InChIInChI=1S/C14H11F3N4/c1-9(11-4-2-10(8-18)3-5-11)20-13-19-7-6-12(21-13)14(15,16)17/h2-7,9H,1H3,(H,19,20,21)
InChIKeyFVHLOVXIWSVTTO-UHFFFAOYSA-N
XLogP3.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile (CID 42960326) is 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile is CC(Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile?
The InChIKey is FVHLOVXIWSVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4/c1-9(11-4-2-10(8-18)3-5-11)20-13-19-7-6-12(21-13)14(15,16)17/h2-7,9H,1H3,(H,19,20,21).
What are the key properties of 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile?
4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 42960326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).