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

C27H25ClF3NO3S — CID 123233462

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

[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine (PubChem CID 123233462) has the molecular formula C27H25ClF3NO3S and a molecular weight of 536.02 g/mol. Its IUPAC name is [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine.

Molecular Properties

• Compound Name: [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine
• PubChem CID: 123233462
• Molecular Formula: C27H25ClF3NO3S
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.12
• IUPAC Name: [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine
• SMILES: CC(=Cc1ccc2c(c1)C(S(=O)(=O)c1cccc(C(C)(F)F)c1)CC(CN)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H25ClF3NO3S/c1-16(26-22(28)7-4-8-23(26)29)11-17-9-10-24-21(12-17)25(14-19(15-32)35-24)36(33,34)20-6-3-5-18(13-20)27(2,30)31/h3-13,19,25H,14-15,32H2,1-2H3
• InChIKey: GJVJUGSAMABIPA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	6.78
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-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine?

The IUPAC name of [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine (CID 123233462) is [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine.

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

The canonical SMILES for [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine is CC(=Cc1ccc2c(c1)C(S(=O)(=O)c1cccc(C(C)(F)F)c1)CC(CN)O2)c1c(F)cccc1Cl.

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

The InChIKey is GJVJUGSAMABIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO3S/c1-16(26-22(28)7-4-8-23(26)29)11-17-9-10-24-21(12-17)25(14-19(15-32)35-24)36(33,34)20-6-3-5-18(13-20)27(2,30)31/h3-13,19,25H,14-15,32H2,1-2H3.

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

[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine has a molecular weight of 536.02 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methanamine is sourced from PubChem (CID 123233462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).