2-[4-(trifluoromethoxy)phenyl]-1H-perimidine

C18H11F3N2O — CID 12945438

IUPAC2-[4-(trifluoromethoxy)phenyl]-1H-perimidine
SMILESFC(F)(F)Oc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)24-13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10H,(H,22,23)
InChIKeyHAWBALXIAKBCST-UHFFFAOYSA-N
MW328.29 g/mol
LogP5.24
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine

2-[4-(trifluoromethoxy)phenyl]-1H-perimidine (PubChem CID 12945438) has the molecular formula C18H11F3N2O and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-1H-perimidine
PubChem CID12945438
Molecular FormulaC18H11F3N2O
Molecular Weight328.29 g/mol
Exact Mass328.08
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-1H-perimidine
SMILESFC(F)(F)Oc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H11F3N2O/c19-18(20,21)24-13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10H,(H,22,23)
InChIKeyHAWBALXIAKBCST-UHFFFAOYSA-N
XLogP5.24
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine (CID 12945438) is 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine is FC(F)(F)Oc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine?
The InChIKey is HAWBALXIAKBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O/c19-18(20,21)24-13-9-7-12(8-10-13)17-22-14-5-1-3-11-4-2-6-15(23-17)16(11)14/h1-10H,(H,22,23).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine?
2-[4-(trifluoromethoxy)phenyl]-1H-perimidine has a molecular weight of 328.29 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-1H-perimidine is sourced from PubChem (CID 12945438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).