N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine

C16H14Cl2F5N3S — CID 160660183

About N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine

N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine (PubChem CID 160660183) has the molecular formula C16H14Cl2F5N3S and a molecular weight of 446.27 g/mol. Its IUPAC name is N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine.

Molecular Properties

• Compound Name: N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine
• PubChem CID: 160660183
• Molecular Formula: C16H14Cl2F5N3S
• Molecular Weight: 446.27 g/mol
• Exact Mass: 445.02
• IUPAC Name: N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine
• SMILES: CCC=Nc1c(/S(F)=C(\C)F)c(C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H14Cl2F5N3S/c1-4-5-24-15-14(27(23)9(3)19)8(2)25-26(15)13-11(17)6-10(7-12(13)18)16(20,21)22/h5-7H,4H2,1-3H3
• InChIKey: VOIHCJCEGGPNEM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.27
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine?

The IUPAC name of N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine (CID 160660183) is N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine.

What is the SMILES notation for N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine?

The canonical SMILES for N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine is CCC=Nc1c(/S(F)=C(\C)F)c(C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine?

The InChIKey is VOIHCJCEGGPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F5N3S/c1-4-5-24-15-14(27(23)9(3)19)8(2)25-26(15)13-11(17)6-10(7-12(13)18)16(20,21)22/h5-7H,4H2,1-3H3.

What are the key properties of N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine?

N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine has a molecular weight of 446.27 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine is sourced from PubChem (CID 160660183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).