CID 88942166

C15H14BFN2O3 — CID 88942166

IUPAC—
SMILES[B]c1ccc(Nc2[nH]c(C(C)=O)cc2C(=O)OCC)c(F)c1
InChIInChI=1S/C15H14BFN2O3/c1-3-22-15(21)10-7-13(8(2)20)19-14(10)18-12-5-4-9(16)6-11(12)17/h4-7,18-19H,3H2,1-2H3
InChIKeyDREXROGSENCQGN-UHFFFAOYSA-N
MW300.10 g/mol
LogP2.07
Rot. Bonds5

About CID 88942166

CID 88942166 (PubChem CID 88942166) has the molecular formula C15H14BFN2O3 and a molecular weight of 300.10 g/mol.

Molecular Properties

Compound NameCID 88942166
PubChem CID88942166
Molecular FormulaC15H14BFN2O3
Molecular Weight300.10 g/mol
Exact Mass300.11
IUPAC Name—
SMILES[B]c1ccc(Nc2[nH]c(C(C)=O)cc2C(=O)OCC)c(F)c1
InChIInChI=1S/C15H14BFN2O3/c1-3-22-15(21)10-7-13(8(2)20)19-14(10)18-12-5-4-9(16)6-11(12)17/h4-7,18-19H,3H2,1-2H3
InChIKeyDREXROGSENCQGN-UHFFFAOYSA-N
XLogP2.07
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrrole-3-carboxamide;ethane
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ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
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CID 89023824
ethyl 5-amino-2-(2-fluoroanilino)benzoate
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ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
CID 88870300
CID 88870300
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2,3-difluoro-5-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 88942166?
The IUPAC name of CID 88942166 (CID 88942166) is not available.
What is the SMILES notation for CID 88942166?
The canonical SMILES for CID 88942166 is [B]c1ccc(Nc2[nH]c(C(C)=O)cc2C(=O)OCC)c(F)c1.
What is the InChIKey of CID 88942166?
The InChIKey is DREXROGSENCQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFN2O3/c1-3-22-15(21)10-7-13(8(2)20)19-14(10)18-12-5-4-9(16)6-11(12)17/h4-7,18-19H,3H2,1-2H3.
What are the key properties of CID 88942166?
CID 88942166 has a molecular weight of 300.10 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88942166 is sourced from PubChem (CID 88942166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).