methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate

C10H16BrF3N2O2 — CID 81099019

IUPACmethyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3N2O2/c1-18-9(17)8(11)6-15-2-4-16(5-3-15)7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyLIMXHIDOMOAFPF-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate

methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (PubChem CID 81099019) has the molecular formula C10H16BrF3N2O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
PubChem CID81099019
Molecular FormulaC10H16BrF3N2O2
Molecular Weight333.15 g/mol
Exact Mass332.03
IUPAC Namemethyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3N2O2/c1-18-9(17)8(11)6-15-2-4-16(5-3-15)7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyLIMXHIDOMOAFPF-UHFFFAOYSA-N
XLogP1.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate (CID 81099019) is methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is COC(=O)C(Br)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
The InChIKey is LIMXHIDOMOAFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3N2O2/c1-18-9(17)8(11)6-15-2-4-16(5-3-15)7-10(12,13)14/h8H,2-7H2,1H3.
What are the key properties of methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate?
methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate has a molecular weight of 333.15 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 81099019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).