CID 171415133

C11H6F3O3 — CID 171415133

IUPAC—
SMILESO=C1[C](O)C(C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C11H6F3O3/c12-11(13,14)7-8(15)5-3-1-2-4-6(5)9(16)10(7)17/h1-4,7,17H
InChIKeyYGXJTXGQNSVQGB-UHFFFAOYSA-N
MW243.16 g/mol
LogP2.15
Rot. Bonds

About CID 171415133

CID 171415133 (PubChem CID 171415133) has the molecular formula C11H6F3O3 and a molecular weight of 243.16 g/mol.

Molecular Properties

Compound NameCID 171415133
PubChem CID171415133
Molecular FormulaC11H6F3O3
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Name—
SMILESO=C1[C](O)C(C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C11H6F3O3/c12-11(13,14)7-8(15)5-3-1-2-4-6(5)9(16)10(7)17/h1-4,7,17H
InChIKeyYGXJTXGQNSVQGB-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171415133?
The IUPAC name of CID 171415133 (CID 171415133) is not available.
What is the SMILES notation for CID 171415133?
The canonical SMILES for CID 171415133 is O=C1[C](O)C(C(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of CID 171415133?
The InChIKey is YGXJTXGQNSVQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3O3/c12-11(13,14)7-8(15)5-3-1-2-4-6(5)9(16)10(7)17/h1-4,7,17H.
What are the key properties of CID 171415133?
CID 171415133 has a molecular weight of 243.16 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171415133 is sourced from PubChem (CID 171415133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).