CID 66666881

C16H12BF2O6 — CID 66666881

IUPAC—
SMILESCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)c(F)c2)cc1F
InChIInChI=1S/C16H12BF2O6/c1-22-15(20)11-5-3-9(7-13(11)18)24-17-25-10-4-6-12(14(19)8-10)16(21)23-2/h3-8H,1-2H3
InChIKeyAXFVXVKPCLCBRP-UHFFFAOYSA-N
MW349.07 g/mol
LogP2.53
Rot. Bonds6

About CID 66666881

CID 66666881 (PubChem CID 66666881) has the molecular formula C16H12BF2O6 and a molecular weight of 349.07 g/mol.

Molecular Properties

Compound NameCID 66666881
PubChem CID66666881
Molecular FormulaC16H12BF2O6
Molecular Weight349.07 g/mol
Exact Mass349.07
IUPAC Name—
SMILESCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)c(F)c2)cc1F
InChIInChI=1S/C16H12BF2O6/c1-22-15(20)11-5-3-9(7-13(11)18)24-17-25-10-4-6-12(14(19)8-10)16(21)23-2/h3-8H,1-2H3
InChIKeyAXFVXVKPCLCBRP-UHFFFAOYSA-N
XLogP2.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
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methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
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methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
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methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate
CID 163518462
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
CID 90021894
CID 90021894
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 66666881?
The IUPAC name of CID 66666881 (CID 66666881) is not available.
What is the SMILES notation for CID 66666881?
The canonical SMILES for CID 66666881 is COC(=O)c1ccc(O[B]Oc2ccc(C(=O)OC)c(F)c2)cc1F.
What is the InChIKey of CID 66666881?
The InChIKey is AXFVXVKPCLCBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF2O6/c1-22-15(20)11-5-3-9(7-13(11)18)24-17-25-10-4-6-12(14(19)8-10)16(21)23-2/h3-8H,1-2H3.
What are the key properties of CID 66666881?
CID 66666881 has a molecular weight of 349.07 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66666881 is sourced from PubChem (CID 66666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).