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

C18H17Cl3FNO2 — CID 162522792

IUPAC2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
SMILESCC(C)c1cc(Cc2c(Cl)cc(NCC(=O)Cl)c(F)c2Cl)ccc1O
InChIInChI=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
InChIKeyCPNVPTFFIILLAW-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.73
Rot. Bonds6

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 Name2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
PubChem CID162522792
Molecular FormulaC18H17Cl3FNO2
Molecular Weight404.70 g/mol
Exact Mass403.03
IUPAC Name2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
SMILESCC(C)c1cc(Cc2c(Cl)cc(NCC(=O)Cl)c(F)c2Cl)ccc1O
InChIInChI=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
InChIKeyCPNVPTFFIILLAW-UHFFFAOYSA-N
XLogP5.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).