CID 161395602

C4H5F5NaO3 — CID 161395602

IUPAC—
SMILESCO.O=C(O)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C3HF5O2.CH4O.Na/c4-2(5,1(9)10)3(6,7)8;1-2;/h(H,9,10);2H,1H3;
InChIKeyCBVLCFNGQUOIOY-UHFFFAOYSA-N
MW219.06 g/mol
LogP0.50
Rot. Bonds1

About CID 161395602

CID 161395602 (PubChem CID 161395602) has the molecular formula C4H5F5NaO3 and a molecular weight of 219.06 g/mol.

Molecular Properties

Compound NameCID 161395602
PubChem CID161395602
Molecular FormulaC4H5F5NaO3
Molecular Weight219.06 g/mol
Exact Mass219.01
IUPAC Name—
SMILESCO.O=C(O)C(F)(F)C(F)(F)F.[Na]
InChIInChI=1S/C3HF5O2.CH4O.Na/c4-2(5,1(9)10)3(6,7)8;1-2;/h(H,9,10);2H,1H3;
InChIKeyCBVLCFNGQUOIOY-UHFFFAOYSA-N
XLogP0.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.06
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pentafluoropropanoic acid sodium
CID 71650614
strontium;hydride;2,2,3,3,3-pentafluoropropanoic acid
CID 173226742
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
bis(2,2,3,3,3-pentafluoropropanoic acid);piperazine
CID 131849469
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445
2-(methylamino)ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 86076103
pentadecan-1-ol;2,2,3,3,3-pentafluoropropanoic acid
CID 175469036
2-(2-hydroxyethylamino)ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 86076050
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoic acid
CID 131700988
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201

Frequently Asked Questions

What is the IUPAC name of CID 161395602?
The IUPAC name of CID 161395602 (CID 161395602) is not available.
What is the SMILES notation for CID 161395602?
The canonical SMILES for CID 161395602 is CO.O=C(O)C(F)(F)C(F)(F)F.[Na].
What is the InChIKey of CID 161395602?
The InChIKey is CBVLCFNGQUOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF5O2.CH4O.Na/c4-2(5,1(9)10)3(6,7)8;1-2;/h(H,9,10);2H,1H3;.
What are the key properties of CID 161395602?
CID 161395602 has a molecular weight of 219.06 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161395602 is sourced from PubChem (CID 161395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).