CID 173441147

C15H17BF5O3 — CID 173441147

IUPAC—
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2C(=O)C1C(C)=O.F.F.[B]
InChIInChI=1S/C15H15F3O3.B.2FH/c1-3-4-11-13(8(2)19)14(20)10-6-5-9(15(16,17)18)7-12(10)21-11;;;/h5-7,11,13H,3-4H2,1-2H3;;2*1H
InChIKeyJXDVNAUEPBWRMH-UHFFFAOYSA-N
MW351.10 g/mol
LogP3.58
Rot. Bonds3

About CID 173441147

CID 173441147 (PubChem CID 173441147) has the molecular formula C15H17BF5O3 and a molecular weight of 351.10 g/mol.

Molecular Properties

Compound NameCID 173441147
PubChem CID173441147
Molecular FormulaC15H17BF5O3
Molecular Weight351.10 g/mol
Exact Mass351.12
IUPAC Name—
SMILESCCCC1Oc2cc(C(F)(F)F)ccc2C(=O)C1C(C)=O.F.F.[B]
InChIInChI=1S/C15H15F3O3.B.2FH/c1-3-4-11-13(8(2)19)14(20)10-6-5-9(15(16,17)18)7-12(10)21-11;;;/h5-7,11,13H,3-4H2,1-2H3;;2*1H
InChIKeyJXDVNAUEPBWRMH-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.10
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173441147?
The IUPAC name of CID 173441147 (CID 173441147) is not available.
What is the SMILES notation for CID 173441147?
The canonical SMILES for CID 173441147 is CCCC1Oc2cc(C(F)(F)F)ccc2C(=O)C1C(C)=O.F.F.[B].
What is the InChIKey of CID 173441147?
The InChIKey is JXDVNAUEPBWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3.B.2FH/c1-3-4-11-13(8(2)19)14(20)10-6-5-9(15(16,17)18)7-12(10)21-11;;;/h5-7,11,13H,3-4H2,1-2H3;;2*1H.
What are the key properties of CID 173441147?
CID 173441147 has a molecular weight of 351.10 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173441147 is sourced from PubChem (CID 173441147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).