(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone

C16H22BrFN2O — CID 110629427

IUPAC(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CN1CCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFN2O/c1-16(2,3)11-19-4-6-20(7-5-19)15(21)12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3
InChIKeyAVQBBBYORVUWNI-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.39
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone

(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone (PubChem CID 110629427) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
PubChem CID110629427
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CN1CCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFN2O/c1-16(2,3)11-19-4-6-20(7-5-19)15(21)12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3
InChIKeyAVQBBBYORVUWNI-UHFFFAOYSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
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CID 63308549
[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46472827
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(3-bromo-5-fluorophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55706709
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 55216485
1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251432
(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405959
(3-bromo-5-fluorophenyl)-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110610752
(3-aminoazetidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 65244996
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 103908954

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone (CID 110629427) is (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone is CC(C)(C)CN1CCN(C(=O)c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone?
The InChIKey is AVQBBBYORVUWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-16(2,3)11-19-4-6-20(7-5-19)15(21)12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3.
What are the key properties of (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone has a molecular weight of 357.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110629427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).