[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid

C16H16F2NO4P — CID 46878793

IUPAC[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
SMILESO=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C16H16F2NO4P/c17-16(18,24(21,22)23)14-8-6-13(7-9-14)15(20)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,21,22,23)
InChIKeyPLSMNDIPRTXABY-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.89
Rot. Bonds6

About [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid

[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid (PubChem CID 46878793) has the molecular formula C16H16F2NO4P and a molecular weight of 355.28 g/mol. Its IUPAC name is [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
PubChem CID46878793
Molecular FormulaC16H16F2NO4P
Molecular Weight355.28 g/mol
Exact Mass355.08
IUPAC Name[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
SMILESO=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C16H16F2NO4P/c17-16(18,24(21,22)23)14-8-6-13(7-9-14)15(20)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,21,22,23)
InChIKeyPLSMNDIPRTXABY-UHFFFAOYSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
4-N-(2,6-difluorophenyl)-1-N-(2-phenylethyl)benzene-1,4-dicarboxamide
CID 109047887
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
N-(3-phenylpropyl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 91126455
4-tert-butyl-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607429
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid (CID 46878793) is [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid is O=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid?
The InChIKey is PLSMNDIPRTXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2NO4P/c17-16(18,24(21,22)23)14-8-6-13(7-9-14)15(20)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)(H2,21,22,23).
What are the key properties of [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid?
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid has a molecular weight of 355.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid is sourced from PubChem (CID 46878793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).