4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine

C12H13BrF3NO — CID 174668122

IUPAC4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine
SMILESCC(Br)c1c(F)c(F)cc(N2CCOCC2)c1F
InChIInChI=1S/C12H13BrF3NO/c1-7(13)10-11(15)8(14)6-9(12(10)16)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3
InChIKeyCGJLWPPAWKYWOA-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.40
Rot. Bonds2

About 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine

4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine (PubChem CID 174668122) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine.

Molecular Properties

Compound Name4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine
PubChem CID174668122
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine
SMILESCC(Br)c1c(F)c(F)cc(N2CCOCC2)c1F
InChIInChI=1S/C12H13BrF3NO/c1-7(13)10-11(15)8(14)6-9(12(10)16)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3
InChIKeyCGJLWPPAWKYWOA-UHFFFAOYSA-N
XLogP3.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine?
The IUPAC name of 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine (CID 174668122) is 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine.
What is the SMILES notation for 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine?
The canonical SMILES for 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine is CC(Br)c1c(F)c(F)cc(N2CCOCC2)c1F.
What is the InChIKey of 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine?
The InChIKey is CGJLWPPAWKYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-7(13)10-11(15)8(14)6-9(12(10)16)17-2-4-18-5-3-17/h6-7H,2-5H2,1H3.
What are the key properties of 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine?
4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine has a molecular weight of 324.14 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-bromoethyl)-2,4,5-trifluorophenyl]morpholine is sourced from PubChem (CID 174668122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).