4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene

C16H15Cl2F2O3P — CID 135086264

IUPAC4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
SMILESCC(C)(C)P(=O)(Oc1ccc(F)c(Cl)c1)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15Cl2F2O3P/c1-16(2,3)24(21,22-10-4-6-14(19)12(17)8-10)23-11-5-7-15(20)13(18)9-11/h4-9H,1-3H3
InChIKeyNPSUWTJCDFERBN-UHFFFAOYSA-N
MW395.17 g/mol
LogP6.72
Rot. Bonds4

About 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene

4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene (PubChem CID 135086264) has the molecular formula C16H15Cl2F2O3P and a molecular weight of 395.17 g/mol. Its IUPAC name is 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
PubChem CID135086264
Molecular FormulaC16H15Cl2F2O3P
Molecular Weight395.17 g/mol
Exact Mass394.01
IUPAC Name4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
SMILESCC(C)(C)P(=O)(Oc1ccc(F)c(Cl)c1)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15Cl2F2O3P/c1-16(2,3)24(21,22-10-4-6-14(19)12(17)8-10)23-11-5-7-15(20)13(18)9-11/h4-9H,1-3H3
InChIKeyNPSUWTJCDFERBN-UHFFFAOYSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.17
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene (CID 135086264) is 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene is CC(C)(C)P(=O)(Oc1ccc(F)c(Cl)c1)Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The InChIKey is NPSUWTJCDFERBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F2O3P/c1-16(2,3)24(21,22-10-4-6-14(19)12(17)8-10)23-11-5-7-15(20)13(18)9-11/h4-9H,1-3H3.
What are the key properties of 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene has a molecular weight of 395.17 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene is sourced from PubChem (CID 135086264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).