2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol

C12H16F3NO2 — CID 103992547

IUPAC2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c13-10-7-12(15)11(14)6-9(10)8-16-2-1-4-18-5-3-17/h6-7,16-17H,1-5,8H2
InChIKeyGRNDUJVJQDJGHC-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.59
Rot. Bonds8

About 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol

2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol (PubChem CID 103992547) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
PubChem CID103992547
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c13-10-7-12(15)11(14)6-9(10)8-16-2-1-4-18-5-3-17/h6-7,16-17H,1-5,8H2
InChIKeyGRNDUJVJQDJGHC-UHFFFAOYSA-N
XLogP1.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
CID 103992408
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
CID 106309804
2-[3-[(3,5-dimethylphenyl)methylamino]propoxy]ethanol
CID 103992424
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
2-[2-[(2,4,5-trifluorophenyl)methylamino]ethoxy]acetamide
CID 106235049
2-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propoxy]ethanol
CID 103992458
3-[3-(2-hydroxyethoxy)propylamino]propan-1-ol
CID 106309635

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol (CID 103992547) is 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol is OCCOCCCNCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol?
The InChIKey is GRNDUJVJQDJGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-10-7-12(15)11(14)6-9(10)8-16-2-1-4-18-5-3-17/h6-7,16-17H,1-5,8H2.
What are the key properties of 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol?
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol has a molecular weight of 263.26 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).