(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

C16H16BrClFN3O — CID 120732014

IUPAC(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H15BrFN3O.ClH/c17-13-4-3-11(8-14(13)18)16(22)21-7-6-20-10-15(21)12-2-1-5-19-9-12;/h1-5,8-9,15,20H,6-7,10H2;1H
InChIKeyMTKIRIJRNCABGE-UHFFFAOYSA-N
MW400.68 g/mol
LogP3.19
Rot. Bonds2

About (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride

(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120732014) has the molecular formula C16H16BrClFN3O and a molecular weight of 400.68 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120732014
Molecular FormulaC16H16BrClFN3O
Molecular Weight400.68 g/mol
Exact Mass399.01
IUPAC Name(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H15BrFN3O.ClH/c17-13-4-3-11(8-14(13)18)16(22)21-7-6-20-10-15(21)12-2-1-5-19-9-12;/h1-5,8-9,15,20H,6-7,10H2;1H
InChIKeyMTKIRIJRNCABGE-UHFFFAOYSA-N
XLogP3.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730620
(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730890
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063
[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120729515
(4-bromothiophen-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731046
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720
(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732506

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride (CID 120732014) is (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Br)c(F)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is MTKIRIJRNCABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O.ClH/c17-13-4-3-11(8-14(13)18)16(22)21-7-6-20-10-15(21)12-2-1-5-19-9-12;/h1-5,8-9,15,20H,6-7,10H2;1H.
What are the key properties of (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride?
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 400.68 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120732014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).