(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H15BrClF3N2O — CID 2931595

IUPAC(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15BrClF3N2O/c19-13-4-5-16(20)15(11-13)17(26)25-8-6-24(7-9-25)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2
InChIKeyJLHZXWJIFIYQAB-UHFFFAOYSA-N
MW447.68 g/mol
LogP5.08
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 2931595) has the molecular formula C18H15BrClF3N2O and a molecular weight of 447.68 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID2931595
Molecular FormulaC18H15BrClF3N2O
Molecular Weight447.68 g/mol
Exact Mass446.00
IUPAC Name(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15BrClF3N2O/c19-13-4-5-16(20)15(11-13)17(26)25-8-6-24(7-9-25)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2
InChIKeyJLHZXWJIFIYQAB-UHFFFAOYSA-N
XLogP5.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-acetyl-1-piperazinyl)phenyl]-5-bromo-2-chlorobenzamide
CID 1259192
5-bromo-2-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 1265599
5-bromo-2-chloro-N-{2-[4-(4-chlorobenzoyl)-1-piperazinyl]phenyl}benzamide
CID 1307587
5-bromo-2-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2197490
5-bromo-2-chloro-N-[4-(1-pyrrolidinyl)phenyl]benzamide
CID 1317965
1-(3-Bromo-2-methylphenyl)-4-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-piperazinone
CID 25269450
1-(5-Bromo-2-methylphenyl)-4-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-piperazinone
CID 25269798
N-[2-(4-benzoyl-1-piperazinyl)phenyl]-5-bromo-2-chlorobenzamide
CID 1288712
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide
CID 2481997
1-(2-Chloro-4,5-difluorobenzoyl)-4-phenylpiperazine
CID 583519
1-(2-Chlorobenzoyl)-4-(4-fluorophenyl)piperazine
CID 2058947
(3-Bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1311446

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 2931595) is (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is JLHZXWJIFIYQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3N2O/c19-13-4-5-16(20)15(11-13)17(26)25-8-6-24(7-9-25)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 447.68 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2931595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).