(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H16BrFN2O — CID 55215467

IUPAC(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2F)CCN1C
InChIInChI=1S/C13H16BrFN2O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyKYBDGZLCGNTNJS-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.36
Rot. Bonds1

About (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 55215467) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID55215467
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2F)CCN1C
InChIInChI=1S/C13H16BrFN2O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyKYBDGZLCGNTNJS-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(4-bromo-2-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026053
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 113402341
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
(2-fluoro-4-hydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873399

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 55215467) is (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Br)cc2F)CCN1C.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is KYBDGZLCGNTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-9-8-17(6-5-16(9)2)13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 55215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).