sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate

C15H16FNaO4 — CID 69241749

IUPACsodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate
SMILESCC(F)(C(=O)[O-])c1ccc(-c2ccccc2)cc1.O.O.[Na+]
InChIInChI=1S/C15H13FO2.Na.2H2O/c1-15(16,14(17)18)13-9-7-12(8-10-13)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyXIIDDYGOZIAZMX-UHFFFAOYSA-M
MW302.28 g/mol
LogP-2.36
Rot. Bonds3

About sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate

sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate (PubChem CID 69241749) has the molecular formula C15H16FNaO4 and a molecular weight of 302.28 g/mol. Its IUPAC name is sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate.

Molecular Properties

Compound Namesodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate
PubChem CID69241749
Molecular FormulaC15H16FNaO4
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Namesodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate
SMILESCC(F)(C(=O)[O-])c1ccc(-c2ccccc2)cc1.O.O.[Na+]
InChIInChI=1S/C15H13FO2.Na.2H2O/c1-15(16,14(17)18)13-9-7-12(8-10-13)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyXIIDDYGOZIAZMX-UHFFFAOYSA-M
XLogP-2.36
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
sodium 2-methyl-2-phenylpropanoate
CID 141248267
bis(1,1'-biphenyl);carbonate
CID 23514328
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
1-(4-phenylphenyl)ethane-1,1-diol
CID 67813476
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
2-(3-aminophenyl)-2-fluoropropanoate
CID 86640274
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352

Frequently Asked Questions

What is the IUPAC name of sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate?
The IUPAC name of sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate (CID 69241749) is sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate.
What is the SMILES notation for sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate?
The canonical SMILES for sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate is CC(F)(C(=O)[O-])c1ccc(-c2ccccc2)cc1.O.O.[Na+].
What is the InChIKey of sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate?
The InChIKey is XIIDDYGOZIAZMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13FO2.Na.2H2O/c1-15(16,14(17)18)13-9-7-12(8-10-13)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate?
sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate has a molecular weight of 302.28 g/mol, XLogP of -2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate is sourced from PubChem (CID 69241749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).