[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid

C17H16ClF3NO6P — CID 14030473

IUPAC[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCP(=O)(O)O
InChIInChI=1S/C17H16ClF3NO6P/c1-10(16(23)22-9-29(24,25)26)27-12-3-5-13(6-4-12)28-15-7-2-11(8-14(15)18)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyZDEJZSHBXATEFY-UHFFFAOYSA-N
MW453.74 g/mol
LogP4.17
Rot. Bonds7

About [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid

[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid (PubChem CID 14030473) has the molecular formula C17H16ClF3NO6P and a molecular weight of 453.74 g/mol. Its IUPAC name is [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid.

Molecular Properties

Compound Name[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid
PubChem CID14030473
Molecular FormulaC17H16ClF3NO6P
Molecular Weight453.74 g/mol
Exact Mass453.04
IUPAC Name[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCP(=O)(O)O
InChIInChI=1S/C17H16ClF3NO6P/c1-10(16(23)22-9-29(24,25)26)27-12-3-5-13(6-4-12)28-15-7-2-11(8-14(15)18)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyZDEJZSHBXATEFY-UHFFFAOYSA-N
XLogP4.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.74
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid?
The IUPAC name of [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid (CID 14030473) is [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid.
What is the SMILES notation for [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid?
The canonical SMILES for [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCP(=O)(O)O.
What is the InChIKey of [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid?
The InChIKey is ZDEJZSHBXATEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3NO6P/c1-10(16(23)22-9-29(24,25)26)27-12-3-5-13(6-4-12)28-15-7-2-11(8-14(15)18)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid?
[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid has a molecular weight of 453.74 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid is sourced from PubChem (CID 14030473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).