2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride

C18H17Cl3FNO2 — CID 162522792

About 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride

2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride (PubChem CID 162522792) has the molecular formula C18H17Cl3FNO2 and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
• PubChem CID: 162522792
• Molecular Formula: C18H17Cl3FNO2
• Molecular Weight: 404.70 g/mol
• Exact Mass: 403.03
• IUPAC Name: 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
• SMILES: CC(C)c1cc(Cc2c(Cl)cc(NCC(=O)Cl)c(F)c2Cl)ccc1O
• InChI: InChI=1S/C18H17Cl3FNO2/c1-9(2)11-5-10(3-4-15(11)24)6-12-13(19)7-14(18(22)17(12)21)23-8-16(20)25/h3-5,7,9,23-24H,6,8H2,1-2H3
• InChIKey: CPNVPTFFIILLAW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride?

The IUPAC name of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride (CID 162522792) is 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride.

What is the SMILES notation for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride?

The canonical SMILES for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride is CC(C)c1cc(Cc2c(Cl)cc(NCC(=O)Cl)c(F)c2Cl)ccc1O.

What is the InChIKey of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride?

The InChIKey is CPNVPTFFIILLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3FNO2/c1-9(2)11-5-10(3-4-15(11)24)6-12-13(19)7-14(18(22)17(12)21)23-8-16(20)25/h3-5,7,9,23-24H,6,8H2,1-2H3.

What are the key properties of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride?

2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride has a molecular weight of 404.70 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride is sourced from PubChem (CID 162522792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).