ZQFZJIMYEMGVCV-UHFFFAOYSA-N

C₁₈H₁₆F₃N₃S — CID 90466821

About ZQFZJIMYEMGVCV-UHFFFAOYSA-N

ZQFZJIMYEMGVCV-UHFFFAOYSA-N (PubChem CID 90466821) has the molecular formula C₁₈H₁₆F₃N₃S and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[methyl-[3-(1,3-thiazol-5-yl)cyclohex-2-en-1-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: ZQFZJIMYEMGVCV-UHFFFAOYSA-N
• PubChem CID: 90466821
• Molecular Formula: C₁₈H₁₆F₃N₃S
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.10
• IUPAC Name: 4-[methyl-[3-(1,3-thiazol-5-yl)cyclohex-2-en-1-yl]amino]-2-(trifluoromethyl)benzonitrile
• SMILES: CN(c1ccc(C#N)c(C(F)(F)F)c1)C1C=C(c2cncs2)CCC1
• InChI: InChI=1S/C18H16F3N3S/c1-24(14-4-2-3-12(7-14)17-10-23-11-25-17)15-6-5-13(9-22)16(8-15)18(19,20)21/h5-8,10-11,14H,2-4H2,1H3
• InChIKey: ZQFZJIMYEMGVCV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZQFZJIMYEMGVCV-UHFFFAOYSA-N?

The IUPAC name of ZQFZJIMYEMGVCV-UHFFFAOYSA-N (CID 90466821) is 4-[methyl-[3-(1,3-thiazol-5-yl)cyclohex-2-en-1-yl]amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for ZQFZJIMYEMGVCV-UHFFFAOYSA-N?

The canonical SMILES for ZQFZJIMYEMGVCV-UHFFFAOYSA-N is CN(c1ccc(C#N)c(C(F)(F)F)c1)C1C=C(c2cncs2)CCC1.

What is the InChIKey of ZQFZJIMYEMGVCV-UHFFFAOYSA-N?

The InChIKey is ZQFZJIMYEMGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-24(14-4-2-3-12(7-14)17-10-23-11-25-17)15-6-5-13(9-22)16(8-15)18(19,20)21/h5-8,10-11,14H,2-4H2,1H3.

What are the key properties of ZQFZJIMYEMGVCV-UHFFFAOYSA-N?

ZQFZJIMYEMGVCV-UHFFFAOYSA-N has a molecular weight of 363.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ZQFZJIMYEMGVCV-UHFFFAOYSA-N is sourced from PubChem (CID 90466821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90466821 — identifiers, structure, computed properties (public domain)

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