(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone

C12H14BrFN2O — CID 113265714

IUPAC(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2c(F)cccc2Br)CCN1
InChIInChI=1S/C12H14BrFN2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3
InChIKeyJWUIYIBTWDSOJP-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.02
Rot. Bonds1

About (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone

(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 113265714) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID113265714
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2c(F)cccc2Br)CCN1
InChIInChI=1S/C12H14BrFN2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3
InChIKeyJWUIYIBTWDSOJP-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124569718
(2-bromo-6-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564706
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
(2,6-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428792
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569
(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000
(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119668

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone (CID 113265714) is (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2c(F)cccc2Br)CCN1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is JWUIYIBTWDSOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-8-7-16(6-5-15-8)12(17)11-9(13)3-2-4-10(11)14/h2-4,8,15H,5-7H2,1H3.
What are the key properties of (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 301.16 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 113265714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).