CID 175394563

C16H11BF5O3 — CID 175394563

IUPAC—
SMILESF[B]F.O=C(CC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O3.BF2/c17-16(18,19)22-13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;
InChIKeyLPRYJVXVYVJYHM-UHFFFAOYSA-N
MW357.06 g/mol
LogP4.50
Rot. Bonds5

About CID 175394563

CID 175394563 (PubChem CID 175394563) has the molecular formula C16H11BF5O3 and a molecular weight of 357.06 g/mol.

Molecular Properties

Compound NameCID 175394563
PubChem CID175394563
Molecular FormulaC16H11BF5O3
Molecular Weight357.06 g/mol
Exact Mass357.07
IUPAC Name—
SMILESF[B]F.O=C(CC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H11F3O3.BF2/c17-16(18,19)22-13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;
InChIKeyLPRYJVXVYVJYHM-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.06
LogP ≤ 54.50
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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Related Compounds

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(2E,4E)-5-phenyl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 175394563?
The IUPAC name of CID 175394563 (CID 175394563) is not available.
What is the SMILES notation for CID 175394563?
The canonical SMILES for CID 175394563 is F[B]F.O=C(CC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of CID 175394563?
The InChIKey is LPRYJVXVYVJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3.BF2/c17-16(18,19)22-13-8-6-12(7-9-13)15(21)10-14(20)11-4-2-1-3-5-11;2-1-3/h1-9H,10H2;.
What are the key properties of CID 175394563?
CID 175394563 has a molecular weight of 357.06 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175394563 is sourced from PubChem (CID 175394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).