2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine

C18H13F3N2 — CID 761633

IUPAC2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine
SMILESFC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H13F3N2/c19-18(20,21)13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10,17,22-23H
InChIKeyNNESIWUNPNCERG-UHFFFAOYSA-N
MW314.31 g/mol
LogP5.39
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine

2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine (PubChem CID 761633) has the molecular formula C18H13F3N2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine
PubChem CID761633
Molecular FormulaC18H13F3N2
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine
SMILESFC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H13F3N2/c19-18(20,21)13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10,17,22-23H
InChIKeyNNESIWUNPNCERG-UHFFFAOYSA-N
XLogP5.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.31
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine (CID 761633) is 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine is FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine?
The InChIKey is NNESIWUNPNCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2/c19-18(20,21)13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10,17,22-23H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine?
2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine has a molecular weight of 314.31 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).