CID 175957465

C12H15F3NaO4 — CID 175957465

IUPAC—
SMILESCC(C)(C)OC(=O)C1C(=O)CC(=O)CC1C(F)(F)F.[Na]
InChIInChI=1S/C12H15F3O4.Na/c1-11(2,3)19-10(18)9-7(12(13,14)15)4-6(16)5-8(9)17;/h7,9H,4-5H2,1-3H3;
InChIKeySEVWDSSNEWDUNS-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.67
Rot. Bonds1

About CID 175957465

CID 175957465 (PubChem CID 175957465) has the molecular formula C12H15F3NaO4 and a molecular weight of 303.23 g/mol.

Molecular Properties

Compound NameCID 175957465
PubChem CID175957465
Molecular FormulaC12H15F3NaO4
Molecular Weight303.23 g/mol
Exact Mass303.08
IUPAC Name—
SMILESCC(C)(C)OC(=O)C1C(=O)CC(=O)CC1C(F)(F)F.[Na]
InChIInChI=1S/C12H15F3O4.Na/c1-11(2,3)19-10(18)9-7(12(13,14)15)4-6(16)5-8(9)17;/h7,9H,4-5H2,1-3H3;
InChIKeySEVWDSSNEWDUNS-UHFFFAOYSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175957465?
The IUPAC name of CID 175957465 (CID 175957465) is not available.
What is the SMILES notation for CID 175957465?
The canonical SMILES for CID 175957465 is CC(C)(C)OC(=O)C1C(=O)CC(=O)CC1C(F)(F)F.[Na].
What is the InChIKey of CID 175957465?
The InChIKey is SEVWDSSNEWDUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4.Na/c1-11(2,3)19-10(18)9-7(12(13,14)15)4-6(16)5-8(9)17;/h7,9H,4-5H2,1-3H3;.
What are the key properties of CID 175957465?
CID 175957465 has a molecular weight of 303.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175957465 is sourced from PubChem (CID 175957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).