(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

C16H19BrClF3N2O2 — CID 47074604

IUPAC(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H19BrClF3N2O2/c17-12-2-3-14(18)13(10-12)15(24)23-7-5-22(6-8-23)4-1-9-25-11-16(19,20)21/h2-3,10H,1,4-9,11H2
InChIKeyAGDQJXXGDMPYSA-UHFFFAOYSA-N
MW443.69 g/mol
LogP3.83
Rot. Bonds6

About (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (PubChem CID 47074604) has the molecular formula C16H19BrClF3N2O2 and a molecular weight of 443.69 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
PubChem CID47074604
Molecular FormulaC16H19BrClF3N2O2
Molecular Weight443.69 g/mol
Exact Mass442.03
IUPAC Name(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H19BrClF3N2O2/c17-12-2-3-14(18)13(10-12)15(24)23-7-5-22(6-8-23)4-1-9-25-11-16(19,20)21/h2-3,10H,1,4-9,11H2
InChIKeyAGDQJXXGDMPYSA-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.69
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (CID 47074604) is (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The InChIKey is AGDQJXXGDMPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClF3N2O2/c17-12-2-3-14(18)13(10-12)15(24)23-7-5-22(6-8-23)4-1-9-25-11-16(19,20)21/h2-3,10H,1,4-9,11H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
(5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone has a molecular weight of 443.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 47074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).