3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline

C25H21ClF4INO3S — CID 155781682

About 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline

3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline (PubChem CID 155781682) has the molecular formula C25H21ClF4INO3S and a molecular weight of 653.86 g/mol. Its IUPAC name is 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline.

Molecular Properties

• Compound Name: 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline
• PubChem CID: 155781682
• Molecular Formula: C25H21ClF4INO3S
• Molecular Weight: 653.86 g/mol
• Exact Mass: 652.99
• IUPAC Name: 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline
• SMILES: C=C(Cc1ccc(S(C)(=O)=O)cc1)Nc1cc(Cl)c(Oc2cc(F)cc(C(C)C(F)(F)F)c2)c(I)c1
• InChI: InChI=1S/C25H21ClF4INO3S/c1-14(8-16-4-6-21(7-5-16)36(3,33)34)32-19-12-22(26)24(23(31)13-19)35-20-10-17(9-18(27)11-20)15(2)25(28,29)30/h4-7,9-13,15,32H,1,8H2,2-3H3
• InChIKey: GBBYRGFKBWZLCU-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline?

The IUPAC name of 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline (CID 155781682) is 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline.

What is the SMILES notation for 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline?

The canonical SMILES for 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline is C=C(Cc1ccc(S(C)(=O)=O)cc1)Nc1cc(Cl)c(Oc2cc(F)cc(C(C)C(F)(F)F)c2)c(I)c1.

What is the InChIKey of 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline?

The InChIKey is GBBYRGFKBWZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4INO3S/c1-14(8-16-4-6-21(7-5-16)36(3,33)34)32-19-12-22(26)24(23(31)13-19)35-20-10-17(9-18(27)11-20)15(2)25(28,29)30/h4-7,9-13,15,32H,1,8H2,2-3H3.

What are the key properties of 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline?

3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline has a molecular weight of 653.86 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[3-fluoro-5-(1,1,1-trifluoropropan-2-yl)phenoxy]-5-iodo-N-[3-(4-methylsulfonylphenyl)prop-1-en-2-yl]aniline is sourced from PubChem (CID 155781682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).