(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone

C13H16BrFN2O — CID 67385652

IUPAC(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H16BrFN2O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyOVTBHUWDAJIEQG-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.37
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone

(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 67385652) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID67385652
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H16BrFN2O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyOVTBHUWDAJIEQG-UHFFFAOYSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
4-(3-bromo-4-fluorobenzoyl)piperazine-1-sulfonamide
CID 103707230
[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 103706428
(3-bromo-4-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103707270
(3-bromo-4-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647709
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442549

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 67385652) is (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OVTBHUWDAJIEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-2-16-5-7-17(8-6-16)13(18)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone?
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).