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

C20H26BClFNO3 — CID 171113481

IUPAC6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
SMILESCC1(C)OB(C(F)=C2CC3(CCNCC3)Oc3ccc(Cl)cc32)OC1(C)C
InChIInChI=1S/C20H26BClFNO3/c1-18(2)19(3,4)27-21(26-18)17(23)15-12-20(7-9-24-10-8-20)25-16-6-5-13(22)11-14(15)16/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyJZGAHUAVURWYTF-UHFFFAOYSA-N
MW393.70 g/mol
LogP4.56
Rot. Bonds1

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

6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine] (PubChem CID 171113481) has the molecular formula C20H26BClFNO3 and a molecular weight of 393.70 g/mol. Its IUPAC name is 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine].

Molecular Properties

Compound Name6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
PubChem CID171113481
Molecular FormulaC20H26BClFNO3
Molecular Weight393.70 g/mol
Exact Mass393.17
IUPAC Name6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
SMILESCC1(C)OB(C(F)=C2CC3(CCNCC3)Oc3ccc(Cl)cc32)OC1(C)C
InChIInChI=1S/C20H26BClFNO3/c1-18(2)19(3,4)27-21(26-18)17(23)15-12-20(7-9-24-10-8-20)25-16-6-5-13(22)11-14(15)16/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyJZGAHUAVURWYTF-UHFFFAOYSA-N
XLogP4.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 54.56
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

6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
CID 171113486
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
2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
CID 171113490
(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
CID 67107502
6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one;hydrochloride
CID 68663303
5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 59833648
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
(4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)carbamic acid
CID 68984003
4-(4-chloro-2-fluorophenyl)-4-methylpiperidine
CID 131580444
6-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;hydrochloride
CID 68663844
5-fluorospiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
CID 68958919

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]?
The IUPAC name of 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine] (CID 171113481) is 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine].
What is the SMILES notation for 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]?
The canonical SMILES for 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine] is CC1(C)OB(C(F)=C2CC3(CCNCC3)Oc3ccc(Cl)cc32)OC1(C)C.
What is the InChIKey of 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]?
The InChIKey is JZGAHUAVURWYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BClFNO3/c1-18(2)19(3,4)27-21(26-18)17(23)15-12-20(7-9-24-10-8-20)25-16-6-5-13(22)11-14(15)16/h5-6,11,24H,7-10,12H2,1-4H3.
What are the key properties of 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]?
6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine] has a molecular weight of 393.70 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine] is sourced from PubChem (CID 171113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).