2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol

C12H17F3N2O3 — CID 107864587

IUPAC2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H17F3N2O3/c1-2-12(5-18,6-19)17-9-4-10(20-11(14)15)7(13)3-8(9)16/h3-4,11,17-19H,2,5-6,16H2,1H3
InChIKeyZIPOVJUOYDNAEB-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol

2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol (PubChem CID 107864587) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
PubChem CID107864587
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H17F3N2O3/c1-2-12(5-18,6-19)17-9-4-10(20-11(14)15)7(13)3-8(9)16/h3-4,11,17-19H,2,5-6,16H2,1H3
InChIKeyZIPOVJUOYDNAEB-UHFFFAOYSA-N
XLogP1.55
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol (CID 107864587) is 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol?
The InChIKey is ZIPOVJUOYDNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-2-12(5-18,6-19)17-9-4-10(20-11(14)15)7(13)3-8(9)16/h3-4,11,17-19H,2,5-6,16H2,1H3.
What are the key properties of 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol?
2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol has a molecular weight of 294.27 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).