3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C16H22BF2NO4 — CID 164888639

IUPAC3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1
InChIInChI=1S/C16H22BF2NO4/c1-15(2)16(3,4)24-17(23-15)11-8-7-10(13(21)20(5)6)9-12(11)22-14(18)19/h7-9,14H,1-6H3
InChIKeyLMHUUDAMQFNEIW-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.29
Rot. Bonds4

About 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 164888639) has the molecular formula C16H22BF2NO4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID164888639
Molecular FormulaC16H22BF2NO4
Molecular Weight341.16 g/mol
Exact Mass341.16
IUPAC Name3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1
InChIInChI=1S/C16H22BF2NO4/c1-15(2)16(3,4)24-17(23-15)11-8-7-10(13(21)20(5)6)9-12(11)22-14(18)19/h7-9,14H,1-6H3
InChIKeyLMHUUDAMQFNEIW-UHFFFAOYSA-N
XLogP2.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.29
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

N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138986042
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
2-[2-chloro-5-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171453744
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753647
[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
CID 174985042
3-(difluoromethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131618120
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
CID 59179164
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
4-bromo-N,N-dimethyl-3-propan-2-yloxybenzamide
CID 131254878

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 164888639) is 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is LMHUUDAMQFNEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF2NO4/c1-15(2)16(3,4)24-17(23-15)11-8-7-10(13(21)20(5)6)9-12(11)22-14(18)19/h7-9,14H,1-6H3.
What are the key properties of 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 341.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 164888639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).