[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone

C18H23BClF2NO3 — CID 176731327

IUPAC[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)cc2Cl)OC1(C)C
InChIInChI=1S/C18H23BClF2NO3/c1-16(2)17(3,4)26-19(25-16)13-7-6-12(10-14(13)20)15(24)23-9-5-8-18(21,22)11-23/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyGTDBXFSRBDXHQC-UHFFFAOYSA-N
MW385.65 g/mol
LogP3.51
Rot. Bonds2

About [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone

[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone (PubChem CID 176731327) has the molecular formula C18H23BClF2NO3 and a molecular weight of 385.65 g/mol. Its IUPAC name is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
PubChem CID176731327
Molecular FormulaC18H23BClF2NO3
Molecular Weight385.65 g/mol
Exact Mass385.14
IUPAC Name[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)cc2Cl)OC1(C)C
InChIInChI=1S/C18H23BClF2NO3/c1-16(2)17(3,4)26-19(25-16)13-7-6-12(10-14(13)20)15(24)23-9-5-8-18(21,22)11-23/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyGTDBXFSRBDXHQC-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 53.51
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

(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
CID 171396815
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
CID 168678164
N-(1-bicyclo[1.1.1]pentanyl)-3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731373
(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162343103
(3,3-difluoropiperidin-1-yl)-[3-(methylamino)phenyl]methanone
CID 116991445
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731502
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 169452497

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone (CID 176731327) is [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone is CC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)cc2Cl)OC1(C)C.
What is the InChIKey of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone?
The InChIKey is GTDBXFSRBDXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClF2NO3/c1-16(2)17(3,4)26-19(25-16)13-7-6-12(10-14(13)20)15(24)23-9-5-8-18(21,22)11-23/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone?
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone has a molecular weight of 385.65 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 176731327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).