(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine

C24H23F3N2O3S2 — CID 59633163

About (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine

(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine (PubChem CID 59633163) has the molecular formula C24H23F3N2O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
• PubChem CID: 59633163
• Molecular Formula: C24H23F3N2O3S2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.11
• IUPAC Name: (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
• SMILES: CC(C)Oc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
• InChI: InChI=1S/C24H23F3N2O3S2/c1-15(2)32-21-10-5-4-9-19(21)29-20(13-23(28)24(25,26)27)22-12-17(14-33-22)16-7-6-8-18(11-16)34(3,30)31/h4-15H,28H2,1-3H3/b23-13-,29-20+
• InChIKey: XRPWQIXYLCVUKN-RVXSVSTPSA-N
• XLogP: 6.13
• TPSA: 81.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine?

The IUPAC name of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine (CID 59633163) is (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine.

What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine?

The canonical SMILES for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine is CC(C)Oc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cccc(S(C)(=O)=O)c2)cs1.

What is the InChIKey of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine?

The InChIKey is XRPWQIXYLCVUKN-RVXSVSTPSA-N. The full InChI is InChI=1S/C24H23F3N2O3S2/c1-15(2)32-21-10-5-4-9-19(21)29-20(13-23(28)24(25,26)27)22-12-17(14-33-22)16-7-6-8-18(11-16)34(3,30)31/h4-15H,28H2,1-3H3/b23-13-,29-20+.

What are the key properties of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine?

(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine has a molecular weight of 508.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine is sourced from PubChem (CID 59633163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).