(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone

C13H16BrFN2O — CID 172914000

IUPAC(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(Br)c(C(=O)N2CCNC(C)C2)cc1F
InChIInChI=1S/C13H16BrFN2O/c1-8-5-11(14)10(6-12(8)15)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3
InChIKeyRIWRHXMBXXQWIZ-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.33
Rot. Bonds1

About (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone

(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 172914000) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID172914000
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(Br)c(C(=O)N2CCNC(C)C2)cc1F
InChIInChI=1S/C13H16BrFN2O/c1-8-5-11(14)10(6-12(8)15)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3
InChIKeyRIWRHXMBXXQWIZ-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2-bromo-5-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 172913969
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
4-methyl-5-(3-methylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 119580359
(2,5-dibromothiophen-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 103806970
6-azaspiro[2.5]octan-6-yl-(2-bromo-5-fluoro-4-methylphenyl)methanone
CID 172913990

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone (CID 172914000) is (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone is Cc1cc(Br)c(C(=O)N2CCNC(C)C2)cc1F.
What is the InChIKey of (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is RIWRHXMBXXQWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-8-5-11(14)10(6-12(8)15)13(18)17-4-3-16-9(2)7-17/h5-6,9,16H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone?
(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 172914000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).