6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane

C19H26BF2NO3 — CID 177157420

IUPAC6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane
SMILESCOc1cc(N2CC3(C2)CC(F)(F)C3)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BF2NO3/c1-16(2)17(3,4)26-20(25-16)14-7-6-13(8-15(14)24-5)23-11-18(12-23)9-19(21,22)10-18/h6-8H,9-12H2,1-5H3
InChIKeyCMBHATMOQDNZKH-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.23
Rot. Bonds3

About 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane

6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane (PubChem CID 177157420) has the molecular formula C19H26BF2NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane
PubChem CID177157420
Molecular FormulaC19H26BF2NO3
Molecular Weight365.23 g/mol
Exact Mass365.20
IUPAC Name6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane
SMILESCOc1cc(N2CC3(C2)CC(F)(F)C3)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BF2NO3/c1-16(2)17(3,4)26-20(25-16)14-7-6-13(8-15(14)24-5)23-11-18(12-23)9-19(21,22)10-18/h6-8H,9-12H2,1-5H3
InChIKeyCMBHATMOQDNZKH-UHFFFAOYSA-N
XLogP3.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.23
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

4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 170706091
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
2-(2-methoxy-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102531751
[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
CID 90116676
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 127263808
N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 139592579
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171586084
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 57416121
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid
CID 68628047

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane (CID 177157420) is 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane is COc1cc(N2CC3(C2)CC(F)(F)C3)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane?
The InChIKey is CMBHATMOQDNZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF2NO3/c1-16(2)17(3,4)26-20(25-16)14-7-6-13(8-15(14)24-5)23-11-18(12-23)9-19(21,22)10-18/h6-8H,9-12H2,1-5H3.
What are the key properties of 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane?
6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane has a molecular weight of 365.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 177157420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).