(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone

C12H15BrFN3O — CID 62831061

IUPAC(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C12H15BrFN3O/c1-16-2-4-17(5-3-16)12(18)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3
InChIKeyVQDNPAZINGDCGH-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.56
Rot. Bonds1

About (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone

(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 62831061) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID62831061
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C12H15BrFN3O/c1-16-2-4-17(5-3-16)12(18)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3
InChIKeyVQDNPAZINGDCGH-UHFFFAOYSA-N
XLogP1.56
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
CID 62816131
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
(5-amino-2-bromo-4-fluorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63156469
(5-amino-2-bromo-4-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 62831070
(5-amino-2-bromo-4-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62814552
(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168386
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(5-amino-4-fluoro-2-methylphenyl)-(azepan-1-yl)methanone
CID 114271606
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
methyl 1-(5-amino-2-bromo-4-fluorobenzoyl)piperidine-2-carboxylate
CID 62814561
5-amino-2-bromo-4-fluoro-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 62815794

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone (CID 62831061) is (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VQDNPAZINGDCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c1-16-2-4-17(5-3-16)12(18)8-6-11(15)10(14)7-9(8)13/h6-7H,2-5,15H2,1H3.
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone?
(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 316.17 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62831061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).