butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium

C13H17F3NO4P — CID 19890552

IUPACbutane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium
SMILESCCCC.O=C(Nc1ccc(CO[P+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H7F3NO4P.C4H10/c10-9(11,12)8(14)13-7-3-1-6(2-4-7)5-17-18(15)16;1-3-4-2/h1-4H,5H2,(H,13,14);3-4H2,1-2H3
InChIKeyTXDAFTJUEOEURE-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.53
Rot. Bonds5

About butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium

butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium (PubChem CID 19890552) has the molecular formula C13H17F3NO4P and a molecular weight of 339.25 g/mol. Its IUPAC name is butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium.

Molecular Properties

Compound Namebutane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium
PubChem CID19890552
Molecular FormulaC13H17F3NO4P
Molecular Weight339.25 g/mol
Exact Mass339.08
IUPAC Namebutane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium
SMILESCCCC.O=C(Nc1ccc(CO[P+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H7F3NO4P.C4H10/c10-9(11,12)8(14)13-7-3-1-6(2-4-7)5-17-18(15)16;1-3-4-2/h1-4H,5H2,(H,13,14);3-4H2,1-2H3
InChIKeyTXDAFTJUEOEURE-UHFFFAOYSA-N
XLogP3.53
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
N-[4-(chloromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 117275285
N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
CID 82259344
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
2,2,2-trifluoro-N-[4-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 15498276
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
2-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933950
2-(ethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 62833542
2,2,2-trifluoro-N-(6-oxo-1-propyl-3-pyridinyl)acetamide
CID 62657037
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208

Frequently Asked Questions

What is the IUPAC name of butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium?
The IUPAC name of butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium (CID 19890552) is butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium.
What is the SMILES notation for butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium?
The canonical SMILES for butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium is CCCC.O=C(Nc1ccc(CO[P+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium?
The InChIKey is TXDAFTJUEOEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3NO4P.C4H10/c10-9(11,12)8(14)13-7-3-1-6(2-4-7)5-17-18(15)16;1-3-4-2/h1-4H,5H2,(H,13,14);3-4H2,1-2H3.
What are the key properties of butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium?
butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium has a molecular weight of 339.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;oxido-oxo-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methoxy]phosphanium is sourced from PubChem (CID 19890552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).