1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

C18H13F6N3 — CID 2314134

IUPAC1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESFC(F)(F)c1cccc(N2CCC(/N=C/c3ccccc3C(F)(F)F)=N2)c1
InChIInChI=1S/C18H13F6N3/c19-17(20,21)13-5-3-6-14(10-13)27-9-8-16(26-27)25-11-12-4-1-2-7-15(12)18(22,23)24/h1-7,10-11H,8-9H2/b25-11+
InChIKeyMLKYFFLNNGGCRF-OPEKNORGSA-N
MW385.31 g/mol
LogP5.37
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (PubChem CID 2314134) has the molecular formula C18H13F6N3 and a molecular weight of 385.31 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
PubChem CID2314134
Molecular FormulaC18H13F6N3
Molecular Weight385.31 g/mol
Exact Mass385.10
IUPAC Name1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESFC(F)(F)c1cccc(N2CCC(/N=C/c3ccccc3C(F)(F)F)=N2)c1
InChIInChI=1S/C18H13F6N3/c19-17(20,21)13-5-3-6-14(10-13)27-9-8-16(26-27)25-11-12-4-1-2-7-15(12)18(22,23)24/h1-7,10-11H,8-9H2/b25-11+
InChIKeyMLKYFFLNNGGCRF-OPEKNORGSA-N
XLogP5.37
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (CID 2314134) is 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is FC(F)(F)c1cccc(N2CCC(/N=C/c3ccccc3C(F)(F)F)=N2)c1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The InChIKey is MLKYFFLNNGGCRF-OPEKNORGSA-N. The full InChI is InChI=1S/C18H13F6N3/c19-17(20,21)13-5-3-6-14(10-13)27-9-8-16(26-27)25-11-12-4-1-2-7-15(12)18(22,23)24/h1-7,10-11H,8-9H2/b25-11+.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine has a molecular weight of 385.31 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is sourced from PubChem (CID 2314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).