1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine

C15H24ClFNO6P — CID 71817185

IUPAC1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.COP(=O)(O)C(C)OC(=O)COc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFO6P.C4H11N/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;1-4(2,3)5/h3-5,7H,6H2,1-2H3,(H,15,16);5H2,1-3H3
InChIKeyDXHGFBOZMUFQST-UHFFFAOYSA-N
MW399.78 g/mol
LogP3.32
Rot. Bonds6

About 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine

1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine (PubChem CID 71817185) has the molecular formula C15H24ClFNO6P and a molecular weight of 399.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine
PubChem CID71817185
Molecular FormulaC15H24ClFNO6P
Molecular Weight399.78 g/mol
Exact Mass399.10
IUPAC Name1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.COP(=O)(O)C(C)OC(=O)COc1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFO6P.C4H11N/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;1-4(2,3)5/h3-5,7H,6H2,1-2H3,(H,15,16);5H2,1-3H3
InChIKeyDXHGFBOZMUFQST-UHFFFAOYSA-N
XLogP3.32
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate
CID 11688401
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-fluorophenyl)methyl]-methoxyphosphinic acid
CID 11327839
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 11408071
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
methyl 2-(4-chloro-2-sulfamoylphenoxy)acetate
CID 70527537
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate
CID 23676466
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine?
The IUPAC name of 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine (CID 71817185) is 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine.
What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine?
The canonical SMILES for 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine is CC(C)(C)N.COP(=O)(O)C(C)OC(=O)COc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine?
The InChIKey is DXHGFBOZMUFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFO6P.C4H11N/c1-7(20(15,16)17-2)19-11(14)6-18-10-4-3-8(12)5-9(10)13;1-4(2,3)5/h3-5,7H,6H2,1-2H3,(H,15,16);5H2,1-3H3.
What are the key properties of 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine?
1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine has a molecular weight of 399.78 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine is sourced from PubChem (CID 71817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).