CID 163370997

C14H13BFNO3 — CID 163370997

IUPAC—
SMILES[B]c1ccc2c(c1F)C1(CC1)CN(CC(=O)OC)C2=O
InChIInChI=1S/C14H13BFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3
InChIKeyQWCGDHDDLFSXAS-UHFFFAOYSA-N
MW273.07 g/mol
LogP0.28
Rot. Bonds2

About CID 163370997

CID 163370997 (PubChem CID 163370997) has the molecular formula C14H13BFNO3 and a molecular weight of 273.07 g/mol.

Molecular Properties

Compound NameCID 163370997
PubChem CID163370997
Molecular FormulaC14H13BFNO3
Molecular Weight273.07 g/mol
Exact Mass273.10
IUPAC Name—
SMILES[B]c1ccc2c(c1F)C1(CC1)CN(CC(=O)OC)C2=O
InChIInChI=1S/C14H13BFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3
InChIKeyQWCGDHDDLFSXAS-UHFFFAOYSA-N
XLogP0.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 50.28
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 163370997?
The IUPAC name of CID 163370997 (CID 163370997) is not available.
What is the SMILES notation for CID 163370997?
The canonical SMILES for CID 163370997 is [B]c1ccc2c(c1F)C1(CC1)CN(CC(=O)OC)C2=O.
What is the InChIKey of CID 163370997?
The InChIKey is QWCGDHDDLFSXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO3/c1-20-10(18)6-17-7-14(4-5-14)11-8(13(17)19)2-3-9(15)12(11)16/h2-3H,4-7H2,1H3.
What are the key properties of CID 163370997?
CID 163370997 has a molecular weight of 273.07 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163370997 is sourced from PubChem (CID 163370997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).