4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine

C29H25B2F2NO7 — CID 159581465

IUPAC4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2.O=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C15H12BFO3.C7H8BNO2.C7H5FO2/c17-13-5-3-11(4-6-13)15(18)8-10-1-2-12-9-20-16(19)14(12)7-10;9-6-2-1-5-4-11-8(10)7(5)3-6;8-6-3-1-5(2-4-6)7(9)10/h1-7,19H,8-9H2;1-3,10H,4,9H2;1-4H,(H,9,10)
InChIKeyMJBMHVWFSVVDNH-UHFFFAOYSA-N
MW559.14 g/mol
LogP2.48
Rot. Bonds4

About 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine

4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 159581465) has the molecular formula C29H25B2F2NO7 and a molecular weight of 559.14 g/mol. Its IUPAC name is 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID159581465
Molecular FormulaC29H25B2F2NO7
Molecular Weight559.14 g/mol
Exact Mass559.18
IUPAC Name4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2.O=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C15H12BFO3.C7H8BNO2.C7H5FO2/c17-13-5-3-11(4-6-13)15(18)8-10-1-2-12-9-20-16(19)14(12)7-10;9-6-2-1-5-4-11-8(10)7(5)3-6;8-6-3-1-5(2-4-6)7(9)10/h1-7,19H,8-9H2;1-3,10H,4,9H2;1-4H,(H,9,10)
InChIKeyMJBMHVWFSVVDNH-UHFFFAOYSA-N
XLogP2.48
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.14
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine with MolForge

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Related Compounds

4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-fluorophenyl)ethanone
CID 63019690
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
CID 70007981
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 157261671

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 159581465) is 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine is Nc1ccc2c(c1)B(O)OC2.O=C(Cc1ccc2c(c1)B(O)OC2)c1ccc(F)cc1.O=C(O)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is MJBMHVWFSVVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BFO3.C7H8BNO2.C7H5FO2/c17-13-5-3-11(4-6-13)15(18)8-10-1-2-12-9-20-16(19)14(12)7-10;9-6-2-1-5-4-11-8(10)7(5)3-6;8-6-3-1-5(2-4-6)7(9)10/h1-7,19H,8-9H2;1-3,10H,4,9H2;1-4H,(H,9,10).
What are the key properties of 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine?
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 559.14 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 159581465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).