CID 163371039

C14H12BF2NO3 — CID 163371039

IUPAC—
SMILES[B]c1ccc2c(c1F)C1(CC1F)CN(CC(=O)OC)C2=O
InChIInChI=1S/C14H12BF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3
InChIKeyWOWKRNKGUOWRCM-UHFFFAOYSA-N
MW291.06 g/mol
LogP0.23
Rot. Bonds2

About CID 163371039

CID 163371039 (PubChem CID 163371039) has the molecular formula C14H12BF2NO3 and a molecular weight of 291.06 g/mol.

Molecular Properties

Compound NameCID 163371039
PubChem CID163371039
Molecular FormulaC14H12BF2NO3
Molecular Weight291.06 g/mol
Exact Mass291.09
IUPAC Name—
SMILES[B]c1ccc2c(c1F)C1(CC1F)CN(CC(=O)OC)C2=O
InChIInChI=1S/C14H12BF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3
InChIKeyWOWKRNKGUOWRCM-UHFFFAOYSA-N
XLogP0.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163371039?
The IUPAC name of CID 163371039 (CID 163371039) is not available.
What is the SMILES notation for CID 163371039?
The canonical SMILES for CID 163371039 is [B]c1ccc2c(c1F)C1(CC1F)CN(CC(=O)OC)C2=O.
What is the InChIKey of CID 163371039?
The InChIKey is WOWKRNKGUOWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3.
What are the key properties of CID 163371039?
CID 163371039 has a molecular weight of 291.06 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163371039 is sourced from PubChem (CID 163371039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).