(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C12H14BrClN2O — CID 102612021

IUPAC(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)CCN1
InChIInChI=1S/C12H14BrClN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyNZFNVYBFMJPYSO-MRVPVSSYSA-N
MW317.61 g/mol
LogP2.54
Rot. Bonds1

About (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 102612021) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID102612021
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)CCN1
InChIInChI=1S/C12H14BrClN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyNZFNVYBFMJPYSO-MRVPVSSYSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591085
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
CID 114024781
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 102612021) is (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)CCN1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is NZFNVYBFMJPYSO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-8-7-16(5-4-15-8)12(17)9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 317.61 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 102612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).