[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid

C11H13F3NO7P — CID 70628025

IUPAC[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid
SMILESCOC(=O)CNC(O)(Oc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIInChI=1S/C11H13F3NO7P/c1-21-9(16)6-15-11(17,23(18,19)20)22-8-4-2-3-7(5-8)10(12,13)14/h2-5,15,17H,6H2,1H3,(H2,18,19,20)
InChIKeyNHSSJVDRSUIRPR-UHFFFAOYSA-N
MW359.19 g/mol
LogP0.63
Rot. Bonds6

About [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid

[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid (PubChem CID 70628025) has the molecular formula C11H13F3NO7P and a molecular weight of 359.19 g/mol. Its IUPAC name is [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid.

Molecular Properties

Compound Name[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid
PubChem CID70628025
Molecular FormulaC11H13F3NO7P
Molecular Weight359.19 g/mol
Exact Mass359.04
IUPAC Name[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid
SMILESCOC(=O)CNC(O)(Oc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIInChI=1S/C11H13F3NO7P/c1-21-9(16)6-15-11(17,23(18,19)20)22-8-4-2-3-7(5-8)10(12,13)14/h2-5,15,17H,6H2,1H3,(H2,18,19,20)
InChIKeyNHSSJVDRSUIRPR-UHFFFAOYSA-N
XLogP0.63
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 101464483
methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
N,N-dimethyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 9480621
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid?
The IUPAC name of [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid (CID 70628025) is [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid.
What is the SMILES notation for [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid?
The canonical SMILES for [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid is COC(=O)CNC(O)(Oc1cccc(C(F)(F)F)c1)P(=O)(O)O.
What is the InChIKey of [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid?
The InChIKey is NHSSJVDRSUIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO7P/c1-21-9(16)6-15-11(17,23(18,19)20)22-8-4-2-3-7(5-8)10(12,13)14/h2-5,15,17H,6H2,1H3,(H2,18,19,20).
What are the key properties of [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid?
[hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid has a molecular weight of 359.19 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(2-methoxy-2-oxoethyl)amino]-[3-(trifluoromethyl)phenoxy]methyl]phosphonic acid is sourced from PubChem (CID 70628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).