6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]

C18H22BF2NO3 — CID 171113486

IUPAC6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
SMILESCC1(C)OB(C(F)=C2CC3(CNC3)Oc3ccc(F)cc32)OC1(C)C
InChIInChI=1S/C18H22BF2NO3/c1-16(2)17(3,4)25-19(24-16)15(21)13-8-18(9-22-10-18)23-14-6-5-11(20)7-12(13)14/h5-7,22H,8-10H2,1-4H3
InChIKeySPZACOKHERURPC-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.26
Rot. Bonds1

About 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]

6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine] (PubChem CID 171113486) has the molecular formula C18H22BF2NO3 and a molecular weight of 349.19 g/mol. Its IUPAC name is 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine].

Molecular Properties

Compound Name6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
PubChem CID171113486
Molecular FormulaC18H22BF2NO3
Molecular Weight349.19 g/mol
Exact Mass349.17
IUPAC Name6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
SMILESCC1(C)OB(C(F)=C2CC3(CNC3)Oc3ccc(F)cc32)OC1(C)C
InChIInChI=1S/C18H22BF2NO3/c1-16(2)17(3,4)25-19(24-16)15(21)13-8-18(9-22-10-18)23-14-6-5-11(20)7-12(13)14/h5-7,22H,8-10H2,1-4H3
InChIKeySPZACOKHERURPC-UHFFFAOYSA-N
XLogP3.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
CID 171113490
6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
CID 171113481
2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
6-fluorospiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207087
2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
CID 171113848
8-fluoro-10-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,4,5-tetrahydro-1H-benzo[b][1,6]naphthyridine
CID 171112375
6-fluoro-1-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,4,9-tetrahydrocarbazole
CID 171112223
7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]
CID 171114077
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
6-fluoro-1',1'-dimethylspiro[3H-chromene-2,4'-cyclohexane]-4-one
CID 114672216
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]?
The IUPAC name of 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine] (CID 171113486) is 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine].
What is the SMILES notation for 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]?
The canonical SMILES for 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine] is CC1(C)OB(C(F)=C2CC3(CNC3)Oc3ccc(F)cc32)OC1(C)C.
What is the InChIKey of 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]?
The InChIKey is SPZACOKHERURPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF2NO3/c1-16(2)17(3,4)25-19(24-16)15(21)13-8-18(9-22-10-18)23-14-6-5-11(20)7-12(13)14/h5-7,22H,8-10H2,1-4H3.
What are the key properties of 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]?
6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine] has a molecular weight of 349.19 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine] is sourced from PubChem (CID 171113486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).