2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide

C14H16BrF4N3O — CID 120810815

IUPAC2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)ccc1Br
InChIInChI=1S/C14H16BrF4N3O/c15-11-2-1-9(16)7-10(11)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22/h1-2,7,12,20H,3-6,8H2,(H,21,23)
InChIKeyXICIPPRFVBYRJS-UHFFFAOYSA-N
MW398.20 g/mol
LogP2.15
Rot. Bonds4

About 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide

2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide (PubChem CID 120810815) has the molecular formula C14H16BrF4N3O and a molecular weight of 398.20 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
PubChem CID120810815
Molecular FormulaC14H16BrF4N3O
Molecular Weight398.20 g/mol
Exact Mass397.04
IUPAC Name2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)ccc1Br
InChIInChI=1S/C14H16BrF4N3O/c15-11-2-1-9(16)7-10(11)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22/h1-2,7,12,20H,3-6,8H2,(H,21,23)
InChIKeyXICIPPRFVBYRJS-UHFFFAOYSA-N
XLogP2.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813763
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
4-(2,4-difluorophenyl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 120812974
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120812658
2-chloro-4-fluoro-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813211
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120811051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide (CID 120810815) is 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
The InChIKey is XICIPPRFVBYRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF4N3O/c15-11-2-1-9(16)7-10(11)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22/h1-2,7,12,20H,3-6,8H2,(H,21,23).
What are the key properties of 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide?
2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide has a molecular weight of 398.20 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 120810815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).