ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C29H35F4NO4S — CID 145072385

About ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 145072385) has the molecular formula C29H35F4NO4S and a molecular weight of 569.66 g/mol. Its IUPAC name is ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

• Compound Name: ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• PubChem CID: 145072385
• Molecular Formula: C29H35F4NO4S
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.22
• IUPAC Name: ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
• SMILES: CC.CC.COc1cc(/C=C\c2ccc(F)c(OC)c2NSc2cccc(C(F)(F)F)c2)cc(OC)c1OC
• InChI: InChI=1S/C25H23F4NO4S.2C2H6/c1-31-20-12-15(13-21(32-2)24(20)34-4)8-9-16-10-11-19(26)23(33-3)22(16)30-35-18-7-5-6-17(14-18)25(27,28)29;2*1-2/h5-14,30H,1-4H3;2*1-2H3/b9-8-
• InChIKey: AJJSNZVPJFHWOF-ULDSSAIZSA-N
• XLogP: 9.22
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The IUPAC name of ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 145072385) is ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

What is the SMILES notation for ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The canonical SMILES for ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is CC.CC.COc1cc(/C=C\c2ccc(F)c(OC)c2NSc2cccc(C(F)(F)F)c2)cc(OC)c1OC.

What is the InChIKey of ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

The InChIKey is AJJSNZVPJFHWOF-ULDSSAIZSA-N. The full InChI is InChI=1S/C25H23F4NO4S.2C2H6/c1-31-20-12-15(13-21(32-2)24(20)34-4)8-9-16-10-11-19(26)23(33-3)22(16)30-35-18-7-5-6-17(14-18)25(27,28)29;2*1-2/h5-14,30H,1-4H3;2*1-2H3/b9-8-;;.

What are the key properties of ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?

ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 569.66 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 145072385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).