[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

C13H15BrF2N2O2 — CID 171037100

IUPAC[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)F)CCN1
InChIInChI=1S/C13H15BrF2N2O2/c1-8-7-18(5-4-17-8)12(19)10-3-2-9(14)6-11(10)20-13(15)16/h2-3,6,8,13,17H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyRGOUMLNHAHBQOC-MRVPVSSYSA-N
MW349.18 g/mol
LogP2.48
Rot. Bonds3

About [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 171037100) has the molecular formula C13H15BrF2N2O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID171037100
Molecular FormulaC13H15BrF2N2O2
Molecular Weight349.18 g/mol
Exact Mass348.03
IUPAC Name[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)F)CCN1
InChIInChI=1S/C13H15BrF2N2O2/c1-8-7-18(5-4-17-8)12(19)10-3-2-9(14)6-11(10)20-13(15)16/h2-3,6,8,13,17H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyRGOUMLNHAHBQOC-MRVPVSSYSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(difluoromethoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577090
(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427467
[3-(difluoromethoxy)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580886
[3-(difluoromethoxy)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580885
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 171037100) is [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)F)CCN1.
What is the InChIKey of [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is RGOUMLNHAHBQOC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O2/c1-8-7-18(5-4-17-8)12(19)10-3-2-9(14)6-11(10)20-13(15)16/h2-3,6,8,13,17H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 349.18 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 171037100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).