1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole

C101H99B6F7N4O7 — CID 161261817

IUPAC1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole
SMILESCCCc1ccc(B2OCc3cc(F)ccc32)cc1.CCN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1.CCc1ccc(B2OCc3cc(F)ccc32)cc1.COc1ccc(B2OCc3cc(F)ccc32)cc1C.Cc1ccc(F)cc1B1OCc2cc(F)ccc21.Fc1ccc2c(c1)COB2c1cccc(CCN2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C24H25BFN3O.C17H19BFNO.C16H16BFO.C15H14BFO2.C15H14BFO.C14H11BF2O/c26-22-7-8-23-20(17-22)18-30-25(23)21-5-3-4-19(16-21)9-11-28-12-14-29(15-13-28)24-6-1-2-10-27-24;1-3-20(2)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18;1-2-3-12-4-6-14(7-5-12)17-16-9-8-15(18)10-13(16)11-19-17;1-10-7-12(3-6-15(10)18-2)16-14-5-4-13(17)8-11(14)9-19-16;1-2-11-3-5-13(6-4-11)16-15-8-7-14(17)9-12(15)10-18-16;1-9-2-3-12(17)7-14(9)15-13-5-4-11(16)6-10(13)8-18-15/h1-8,10,16-17H,9,11-15,18H2;4-10H,3,11-12H2,1-2H3;4-10H,2-3,11H2,1H3;3-8H,9H2,1-2H3;3-9H,2,10H2,1H3;2-7H,8H2,1H3
InChIKeyVCQPJXYWKIHDPC-UHFFFAOYSA-N
MW1678.78 g/mol
LogP12.26
Rot. Bonds17

About 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole

1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole (PubChem CID 161261817) has the molecular formula C101H99B6F7N4O7 and a molecular weight of 1678.78 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole
PubChem CID161261817
Molecular FormulaC101H99B6F7N4O7
Molecular Weight1678.78 g/mol
Exact Mass1678.80
IUPAC Name1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole
SMILESCCCc1ccc(B2OCc3cc(F)ccc32)cc1.CCN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1.CCc1ccc(B2OCc3cc(F)ccc32)cc1.COc1ccc(B2OCc3cc(F)ccc32)cc1C.Cc1ccc(F)cc1B1OCc2cc(F)ccc21.Fc1ccc2c(c1)COB2c1cccc(CCN2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C24H25BFN3O.C17H19BFNO.C16H16BFO.C15H14BFO2.C15H14BFO.C14H11BF2O/c26-22-7-8-23-20(17-22)18-30-25(23)21-5-3-4-19(16-21)9-11-28-12-14-29(15-13-28)24-6-1-2-10-27-24;1-3-20(2)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18;1-2-3-12-4-6-14(7-5-12)17-16-9-8-15(18)10-13(16)11-19-17;1-10-7-12(3-6-15(10)18-2)16-14-5-4-13(17)8-11(14)9-19-16;1-2-11-3-5-13(6-4-11)16-15-8-7-14(17)9-12(15)10-18-16;1-9-2-3-12(17)7-14(9)15-13-5-4-11(16)6-10(13)8-18-15/h1-8,10,16-17H,9,11-15,18H2;4-10H,3,11-12H2,1-2H3;4-10H,2-3,11H2,1H3;3-8H,9H2,1-2H3;3-9H,2,10H2,1H3;2-7H,8H2,1H3
InChIKeyVCQPJXYWKIHDPC-UHFFFAOYSA-N
XLogP12.26
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.78
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole?
The IUPAC name of 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole (CID 161261817) is 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole is CCCc1ccc(B2OCc3cc(F)ccc32)cc1.CCN(C)Cc1cccc(B2OCc3cc(F)ccc32)c1.CCc1ccc(B2OCc3cc(F)ccc32)cc1.COc1ccc(B2OCc3cc(F)ccc32)cc1C.Cc1ccc(F)cc1B1OCc2cc(F)ccc21.Fc1ccc2c(c1)COB2c1cccc(CCN2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole?
The InChIKey is VCQPJXYWKIHDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BFN3O.C17H19BFNO.C16H16BFO.C15H14BFO2.C15H14BFO.C14H11BF2O/c26-22-7-8-23-20(17-22)18-30-25(23)21-5-3-4-19(16-21)9-11-28-12-14-29(15-13-28)24-6-1-2-10-27-24;1-3-20(2)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18;1-2-3-12-4-6-14(7-5-12)17-16-9-8-15(18)10-13(16)11-19-17;1-10-7-12(3-6-15(10)18-2)16-14-5-4-13(17)8-11(14)9-19-16;1-2-11-3-5-13(6-4-11)16-15-8-7-14(17)9-12(15)10-18-16;1-9-2-3-12(17)7-14(9)15-13-5-4-11(16)6-10(13)8-18-15/h1-8,10,16-17H,9,11-15,18H2;4-10H,3,11-12H2,1-2H3;4-10H,2-3,11H2,1H3;3-8H,9H2,1-2H3;3-9H,2,10H2,1H3;2-7H,8H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole?
1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole has a molecular weight of 1678.78 g/mol, XLogP of 12.26, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-fluoro-3H-2,1-benzoxaborole;1-[2-[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]ethyl]-4-pyridin-2-ylpiperazine;N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine;5-fluoro-1-(5-fluoro-2-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-methoxy-3-methylphenyl)-3H-2,1-benzoxaborole;5-fluoro-1-(4-propylphenyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 161261817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).