9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole

C18H18BF3N2O2 — CID 165371571

IUPAC9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
SMILESCC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C
InChIInChI=1S/C18H18BF3N2O2/c1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10/h5-9,16H,1-4H3
InChIKeyFNTHRGTXYWCLJC-UHFFFAOYSA-N
MW362.16 g/mol
LogP4.02
Rot. Bonds2

About 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole

9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole (PubChem CID 165371571) has the molecular formula C18H18BF3N2O2 and a molecular weight of 362.16 g/mol. Its IUPAC name is 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
PubChem CID165371571
Molecular FormulaC18H18BF3N2O2
Molecular Weight362.16 g/mol
Exact Mass362.14
IUPAC Name9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole
SMILESCC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C
InChIInChI=1S/C18H18BF3N2O2/c1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10/h5-9,16H,1-4H3
InChIKeyFNTHRGTXYWCLJC-UHFFFAOYSA-N
XLogP4.02
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
1-ethyl-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 91588319
5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 154725614
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
CID 162691557
N,N-diphenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]aniline
CID 144830993
1-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 46830501
2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 137333076
N,1-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 77231420
methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
CID 159670099
2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 67172433
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The IUPAC name of 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole (CID 165371571) is 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole is CC1(C)OB(c2ccc3c4cc(F)cnc4n(C(F)F)c3c2)OC1(C)C.
What is the InChIKey of 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
The InChIKey is FNTHRGTXYWCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF3N2O2/c1-17(2)18(3,4)26-19(25-17)10-5-6-12-13-8-11(20)9-23-15(13)24(16(21)22)14(12)7-10/h5-9,16H,1-4H3.
What are the key properties of 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole?
9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole has a molecular weight of 362.16 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 165371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).