(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

C16H21BrCl2N2O — CID 119999531

IUPAC(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1Cl)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20BrClN2O.ClH/c17-12-3-4-13(14(18)10-12)16(21)20-8-5-11(6-9-20)15-2-1-7-19-15;/h3-4,10-11,15,19H,1-2,5-9H2;1H
InChIKeyAFOYXVHIYNCBML-UHFFFAOYSA-N
MW408.17 g/mol
LogP4.13
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 119999531) has the molecular formula C16H21BrCl2N2O and a molecular weight of 408.17 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
PubChem CID119999531
Molecular FormulaC16H21BrCl2N2O
Molecular Weight408.17 g/mol
Exact Mass406.02
IUPAC Name(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1Cl)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20BrClN2O.ClH/c17-12-3-4-13(14(18)10-12)16(21)20-8-5-11(6-9-20)15-2-1-7-19-15;/h3-4,10-11,15,19H,1-2,5-9H2;1H
InChIKeyAFOYXVHIYNCBML-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-4-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259329
(4-bromo-3-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81294449
(5-chloro-2-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259160
(3,4-dichlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259023
(2-iodophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999409
(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999382
(2,4-dimethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999763
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(2,5-dichlorophenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60978829
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
(2,5-dimethylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259463
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (CID 119999531) is (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Br)cc1Cl)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The InChIKey is AFOYXVHIYNCBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O.ClH/c17-12-3-4-13(14(18)10-12)16(21)20-8-5-11(6-9-20)15-2-1-7-19-15;/h3-4,10-11,15,19H,1-2,5-9H2;1H.
What are the key properties of (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 408.17 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119999531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).