2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol

C12H16F3NO2 — CID 113344545

IUPAC2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c1-2-12(6-17,7-18)16-5-8-3-10(14)11(15)4-9(8)13/h3-4,16-18H,2,5-7H2,1H3
InChIKeyXFDFYJIKOFBHQK-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.33
Rot. Bonds6

About 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol

2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol (PubChem CID 113344545) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
PubChem CID113344545
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c1-2-12(6-17,7-18)16-5-8-3-10(14)11(15)4-9(8)13/h3-4,16-18H,2,5-7H2,1H3
InChIKeyXFDFYJIKOFBHQK-UHFFFAOYSA-N
XLogP1.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzylethanolamine
CID 4348
2-((1-Phenylethyl)amino)ethan-1-ol
CID 14909
3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
2-(Benzylamino)propan-1-ol
CID 138873
(R)-2-(benzylamino)butan-1-ol
CID 927306
2-[(2-Fluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783973
N-Benzyl-L-alaninol
CID 5356540
1-(Benzylamino)propan-2-ol
CID 97731
(2S)-2-(benzylamino)butan-1-ol
CID 927305
4-Benzylamino-1-Butanol
CID 1790018
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545
3-(Benzylamino)butan-1-ol
CID 10464904

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol (CID 113344545) is 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol is CCC(CO)(CO)NCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
The InChIKey is XFDFYJIKOFBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-2-12(6-17,7-18)16-5-8-3-10(14)11(15)4-9(8)13/h3-4,16-18H,2,5-7H2,1H3.
What are the key properties of 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol?
2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol has a molecular weight of 263.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2,4,5-trifluorophenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 113344545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).