(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

C16H21BrClFN2O — CID 119999382

IUPAC(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(F)cc(Br)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20BrFN2O.ClH/c17-13-8-12(9-14(18)10-13)16(21)20-6-3-11(4-7-20)15-2-1-5-19-15;/h8-11,15,19H,1-7H2;1H
InChIKeyZXSHXCCDLHJMMN-UHFFFAOYSA-N
MW391.71 g/mol
LogP3.61
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride

(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 119999382) has the molecular formula C16H21BrClFN2O and a molecular weight of 391.71 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
PubChem CID119999382
Molecular FormulaC16H21BrClFN2O
Molecular Weight391.71 g/mol
Exact Mass390.05
IUPAC Name(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(F)cc(Br)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C16H20BrFN2O.ClH/c17-13-8-12(9-14(18)10-13)16(21)20-6-3-11(4-7-20)15-2-1-5-19-15;/h8-11,15,19H,1-7H2;1H
InChIKeyZXSHXCCDLHJMMN-UHFFFAOYSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
(4-bromo-3-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81294449
(4-pyrrolidin-2-ylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119999686
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999698
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419
(4-bromo-2-chlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999531
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576853
(3-fluoro-4-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999600
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259247
(3,4-dichlorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259023

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride (CID 119999382) is (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(F)cc(Br)c1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
The InChIKey is ZXSHXCCDLHJMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O.ClH/c17-13-8-12(9-14(18)10-13)16(21)20-6-3-11(4-7-20)15-2-1-5-19-15;/h8-11,15,19H,1-7H2;1H.
What are the key properties of (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride?
(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 391.71 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119999382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).