[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine

C26H22ClF4NO3S — CID 126662350

About [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine

[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine (PubChem CID 126662350) has the molecular formula C26H22ClF4NO3S and a molecular weight of 539.98 g/mol. Its IUPAC name is [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine.

Molecular Properties

• Compound Name: [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine
• PubChem CID: 126662350
• Molecular Formula: C26H22ClF4NO3S
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.09
• IUPAC Name: [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine
• SMILES: C/C(=C\c1ccc2c(c1)C(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CN)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H22ClF4NO3S/c1-15(25-21(27)6-3-7-22(25)28)10-16-8-9-23-20(11-16)24(13-18(14-32)35-23)36(33,34)19-5-2-4-17(12-19)26(29,30)31/h2-12,18,24H,13-14,32H2,1H3/b15-10+
• InChIKey: MZDQQJFJWUHEFV-XNTDXEJSSA-N
• XLogP: 6.68
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine?

The IUPAC name of [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine (CID 126662350) is [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine.

What is the SMILES notation for [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine?

The canonical SMILES for [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine is C/C(=C\c1ccc2c(c1)C(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CN)O2)c1c(F)cccc1Cl.

What is the InChIKey of [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine?

The InChIKey is MZDQQJFJWUHEFV-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H22ClF4NO3S/c1-15(25-21(27)6-3-7-22(25)28)10-16-8-9-23-20(11-16)24(13-18(14-32)35-23)36(33,34)19-5-2-4-17(12-19)26(29,30)31/h2-12,18,24H,13-14,32H2,1H3/b15-10+.

What are the key properties of [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine?

[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine has a molecular weight of 539.98 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine is sourced from PubChem (CID 126662350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).