(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride

C11H12BrCl2FN2O — CID 171921513

IUPAC(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc(F)cc(Br)c2Cl)C1
InChIInChI=1S/C11H11BrClFN2O.ClH/c12-9-4-6(14)3-8(10(9)13)11(17)16-2-1-7(15)5-16;/h3-4,7H,1-2,5,15H2;1H
InChIKeyGJRCSYKSMSEFDE-UHFFFAOYSA-N
MW358.04 g/mol
LogP2.84
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride

(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride (PubChem CID 171921513) has the molecular formula C11H12BrCl2FN2O and a molecular weight of 358.04 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride
PubChem CID171921513
Molecular FormulaC11H12BrCl2FN2O
Molecular Weight358.04 g/mol
Exact Mass355.95
IUPAC Name(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2cc(F)cc(Br)c2Cl)C1
InChIInChI=1S/C11H11BrClFN2O.ClH/c12-9-4-6(14)3-8(10(9)13)11(17)16-2-1-7(15)5-16;/h3-4,7H,1-2,5,15H2;1H
InChIKeyGJRCSYKSMSEFDE-UHFFFAOYSA-N
XLogP2.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.04
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
(3-aminopyrrolidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 62067197
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
(3-aminopyrrolidin-1-yl)-(2-bromo-5-methylthiophen-3-yl)methanone
CID 119482982
(3-aminopyrrolidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119482772
(3-aminopyrrolidin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103806148
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
[(3S)-3-aminopyrrolidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 94339999

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride (CID 171921513) is (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride is Cl.NC1CCN(C(=O)c2cc(F)cc(Br)c2Cl)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride?
The InChIKey is GJRCSYKSMSEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O.ClH/c12-9-4-6(14)3-8(10(9)13)11(17)16-2-1-7(15)5-16;/h3-4,7H,1-2,5,15H2;1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride?
(3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride has a molecular weight of 358.04 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(3-bromo-2-chloro-5-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 171921513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).