[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C19H20BrFN2O — CID 60505787

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1F
InChIInChI=1S/C19H20BrFN2O/c1-14-5-6-16(12-18(14)21)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHECLLKQHVOATKM-UHFFFAOYSA-N
MW391.28 g/mol
LogP3.85
Rot. Bonds3

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 60505787) has the molecular formula C19H20BrFN2O and a molecular weight of 391.28 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID60505787
Molecular FormulaC19H20BrFN2O
Molecular Weight391.28 g/mol
Exact Mass390.07
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1F
InChIInChI=1S/C19H20BrFN2O/c1-14-5-6-16(12-18(14)21)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHECLLKQHVOATKM-UHFFFAOYSA-N
XLogP3.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23879378
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 60614765
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 60505787) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1F.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is HECLLKQHVOATKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O/c1-14-5-6-16(12-18(14)21)19(24)23-9-7-22(8-10-23)13-15-3-2-4-17(20)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 391.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 60505787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).