2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol

C11H17FN2O2 — CID 107864533

IUPAC2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(N)cc(F)c1
InChIInChI=1S/C11H17FN2O2/c1-2-11(6-15,7-16)14-10-4-8(12)3-9(13)5-10/h3-5,14-16H,2,6-7,13H2,1H3
InChIKeyQKRNPISERGYABS-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.95
Rot. Bonds5

About 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol

2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol (PubChem CID 107864533) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol
PubChem CID107864533
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(N)cc(F)c1
InChIInChI=1S/C11H17FN2O2/c1-2-11(6-15,7-16)14-10-4-8(12)3-9(13)5-10/h3-5,14-16H,2,6-7,13H2,1H3
InChIKeyQKRNPISERGYABS-UHFFFAOYSA-N
XLogP0.95
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol (CID 107864533) is 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1cc(N)cc(F)c1.
What is the InChIKey of 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol?
The InChIKey is QKRNPISERGYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-2-11(6-15,7-16)14-10-4-8(12)3-9(13)5-10/h3-5,14-16H,2,6-7,13H2,1H3.
What are the key properties of 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol?
2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol has a molecular weight of 228.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).