trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride

C18H18BF4NO2 — CID 160764098

IUPACtrifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride
SMILESCc1oc2c(c3c4ccccc4[nH+]c1-3)C(=O)CC(C)(C)C2.FB(F)F.[F-]
InChIInChI=1S/C18H17NO2.BF3.FH/c1-10-17-15(11-6-4-5-7-12(11)19-17)16-13(20)8-18(2,3)9-14(16)21-10;2-1(3)4;/h4-7H,8-9H2,1-3H3;;1H
InChIKeyRYLMKLUJYSDFIG-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.70
Rot. Bonds

About trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride

trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride (PubChem CID 160764098) has the molecular formula C18H18BF4NO2 and a molecular weight of 367.15 g/mol. Its IUPAC name is trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride.

Molecular Properties

Compound Nametrifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride
PubChem CID160764098
Molecular FormulaC18H18BF4NO2
Molecular Weight367.15 g/mol
Exact Mass367.14
IUPAC Nametrifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride
SMILESCc1oc2c(c3c4ccccc4[nH+]c1-3)C(=O)CC(C)(C)C2.FB(F)F.[F-]
InChIInChI=1S/C18H17NO2.BF3.FH/c1-10-17-15(11-6-4-5-7-12(11)19-17)16-13(20)8-18(2,3)9-14(16)21-10;2-1(3)4;/h4-7H,8-9H2,1-3H3;;1H
InChIKeyRYLMKLUJYSDFIG-UHFFFAOYSA-N
XLogP1.70
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,7-trimethyl-2,4-dihydrodibenzofuran-1-one
CID 134372965
9-[(2,4-dimethylphenyl)methylamino]-3,3-dimethyl-2,4-dihydroacridin-10-ium-1-one
CID 7074681
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-2,4,5-trimethylbenzenesulfonamide
CID 4064079
2,2,8-trimethyl-3,9-dihydro-1H-carbazol-4-one
CID 15212802
6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydro-1-benzofuran-4-one
CID 14293193
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 136897718
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55773859
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18832077
2-[[benzyl-[(6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-yl)methyl]amino]methyl]-6,6-dimethyl-5,7-dihydro-1-benzofuran-4-one
CID 102193366

Frequently Asked Questions

What is the IUPAC name of trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride?
The IUPAC name of trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride (CID 160764098) is trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride.
What is the SMILES notation for trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride?
The canonical SMILES for trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride is Cc1oc2c(c3c4ccccc4[nH+]c1-3)C(=O)CC(C)(C)C2.FB(F)F.[F-].
What is the InChIKey of trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride?
The InChIKey is RYLMKLUJYSDFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.BF3.FH/c1-10-17-15(11-6-4-5-7-12(11)19-17)16-13(20)8-18(2,3)9-14(16)21-10;2-1(3)4;/h4-7H,8-9H2,1-3H3;;1H.
What are the key properties of trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride?
trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride has a molecular weight of 367.15 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoroborane;3,3,6-trimethyl-2,4-dihydrochromeno[3,4-b]indol-7-ium-1-one;fluoride is sourced from PubChem (CID 160764098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).