2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid

C17H11F6N2O4P — CID 162575687

IUPAC2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1OP(=O)(O)C1=NC1
InChIInChI=1S/C17H11F6N2O4P/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)25-15(26)12-3-1-2-4-13(12)29-30(27,28)14-8-24-14/h1-7H,8H2,(H,25,26)(H,27,28)
InChIKeyNTWAYIQXQZVFQJ-UHFFFAOYSA-N
MW452.25 g/mol
LogP4.95
Rot. Bonds5

About 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid

2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid (PubChem CID 162575687) has the molecular formula C17H11F6N2O4P and a molecular weight of 452.25 g/mol. Its IUPAC name is 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid.

Molecular Properties

Compound Name2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid
PubChem CID162575687
Molecular FormulaC17H11F6N2O4P
Molecular Weight452.25 g/mol
Exact Mass452.04
IUPAC Name2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1OP(=O)(O)C1=NC1
InChIInChI=1S/C17H11F6N2O4P/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)25-15(26)12-3-1-2-4-13(12)29-30(27,28)14-8-24-14/h1-7H,8H2,(H,25,26)(H,27,28)
InChIKeyNTWAYIQXQZVFQJ-UHFFFAOYSA-N
XLogP4.95
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] hypobromite
CID 150746432
2-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 85472840
N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
CID 141224231
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593348
2-[2-(dimethylamino)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27666765
tris[2-(phenylcarbamoyl)phenyl] phosphate
CID 121416140
2-[[(2-methoxybenzoyl)amino]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90012211
4-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]butanoic acid
CID 134086672
N-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648753
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827

Frequently Asked Questions

What is the IUPAC name of 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid?
The IUPAC name of 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid (CID 162575687) is 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid.
What is the SMILES notation for 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid?
The canonical SMILES for 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1OP(=O)(O)C1=NC1.
What is the InChIKey of 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid?
The InChIKey is NTWAYIQXQZVFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N2O4P/c18-16(19,20)9-5-10(17(21,22)23)7-11(6-9)25-15(26)12-3-1-2-4-13(12)29-30(27,28)14-8-24-14/h1-7H,8H2,(H,25,26)(H,27,28).
What are the key properties of 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid?
2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid has a molecular weight of 452.25 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid is sourced from PubChem (CID 162575687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).