[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid

C15H14ClF3NO4P — CID 88714897

IUPAC[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid
SMILESCCP(=O)(O)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1N
InChIInChI=1S/C15H14ClF3NO4P/c1-2-25(21,22)24-14-8-10(4-5-12(14)20)23-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2,20H2,1H3,(H,21,22)
InChIKeyRNNXKKUWVJRTQD-UHFFFAOYSA-N
MW395.70 g/mol
LogP5.32
Rot. Bonds5

About [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid

[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid (PubChem CID 88714897) has the molecular formula C15H14ClF3NO4P and a molecular weight of 395.70 g/mol. Its IUPAC name is [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid.

Molecular Properties

Compound Name[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid
PubChem CID88714897
Molecular FormulaC15H14ClF3NO4P
Molecular Weight395.70 g/mol
Exact Mass395.03
IUPAC Name[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid
SMILESCCP(=O)(O)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1N
InChIInChI=1S/C15H14ClF3NO4P/c1-2-25(21,22)24-14-8-10(4-5-12(14)20)23-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2,20H2,1H3,(H,21,22)
InChIKeyRNNXKKUWVJRTQD-UHFFFAOYSA-N
XLogP5.32
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 54063494
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
CID 70586256
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451
[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 56650442
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid?
The IUPAC name of [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid (CID 88714897) is [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid.
What is the SMILES notation for [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid?
The canonical SMILES for [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid is CCP(=O)(O)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1N.
What is the InChIKey of [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid?
The InChIKey is RNNXKKUWVJRTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3NO4P/c1-2-25(21,22)24-14-8-10(4-5-12(14)20)23-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2,20H2,1H3,(H,21,22).
What are the key properties of [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid?
[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid has a molecular weight of 395.70 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid is sourced from PubChem (CID 88714897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).