[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

C18H25BFNO3 — CID 171905620

IUPAC[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCCC1
InChIInChI=1S/C18H25BFNO3/c1-12-10-13(19-23-17(2,3)18(4,5)24-19)11-14(20)15(12)16(22)21-8-6-7-9-21/h10-11H,6-9H2,1-5H3
InChIKeyXJPXPVNIKASDCX-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.67
Rot. Bonds2

About [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 171905620) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID171905620
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCCC1
InChIInChI=1S/C18H25BFNO3/c1-12-10-13(19-23-17(2,3)18(4,5)24-19)11-14(20)15(12)16(22)21-8-6-7-9-21/h10-11H,6-9H2,1-5H3
InChIKeyXJPXPVNIKASDCX-UHFFFAOYSA-N
XLogP2.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 171905624
azetidin-1-yl-(2-fluoro-4-hydroxy-6-methylphenyl)methanone
CID 171905666
2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905608
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 155887516
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 166611421
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (CID 171905620) is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCCC1.
What is the InChIKey of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is XJPXPVNIKASDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-12-10-13(19-23-17(2,3)18(4,5)24-19)11-14(20)15(12)16(22)21-8-6-7-9-21/h10-11H,6-9H2,1-5H3.
What are the key properties of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 333.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 171905620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).