[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid

C11H12BClFNO3 — CID 164892386

IUPAC[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
SMILESO=C(c1cc(B(O)O)c(F)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12BClFNO3/c13-9-6-10(14)8(12(17)18)5-7(9)11(16)15-3-1-2-4-15/h5-6,17-18H,1-4H2
InChIKeyWJPPYZSFBNXCBK-UHFFFAOYSA-N
MW271.48 g/mol
LogP0.39
Rot. Bonds2

About [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid

[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid (PubChem CID 164892386) has the molecular formula C11H12BClFNO3 and a molecular weight of 271.48 g/mol. Its IUPAC name is [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
PubChem CID164892386
Molecular FormulaC11H12BClFNO3
Molecular Weight271.48 g/mol
Exact Mass271.06
IUPAC Name[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
SMILESO=C(c1cc(B(O)O)c(F)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12BClFNO3/c13-9-6-10(14)8(12(17)18)5-7(9)11(16)15-3-1-2-4-15/h5-6,17-18H,1-4H2
InChIKeyWJPPYZSFBNXCBK-UHFFFAOYSA-N
XLogP0.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.48
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
2,4-dichloro-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 60634969

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid (CID 164892386) is [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid is O=C(c1cc(B(O)O)c(F)cc1Cl)N1CCCC1.
What is the InChIKey of [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid?
The InChIKey is WJPPYZSFBNXCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BClFNO3/c13-9-6-10(14)8(12(17)18)5-7(9)11(16)15-3-1-2-4-15/h5-6,17-18H,1-4H2.
What are the key properties of [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid?
[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid has a molecular weight of 271.48 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 164892386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).