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

C10H13F3N2O3 — CID 66176537

IUPAC3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
SMILESNc1cc(F)c(OC(F)F)cc1NCC(O)CO
InChIInChI=1S/C10H13F3N2O3/c11-6-1-7(14)8(15-3-5(17)4-16)2-9(6)18-10(12)13/h1-2,5,10,15-17H,3-4,14H2
InChIKeyYQTABVMHZMUKOM-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.77
Rot. Bonds6

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

3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol (PubChem CID 66176537) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
PubChem CID66176537
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
SMILESNc1cc(F)c(OC(F)F)cc1NCC(O)CO
InChIInChI=1S/C10H13F3N2O3/c11-6-1-7(14)8(15-3-5(17)4-16)2-9(6)18-10(12)13/h1-2,5,10,15-17H,3-4,14H2
InChIKeyYQTABVMHZMUKOM-UHFFFAOYSA-N
XLogP0.77
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
CID 107864587
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
CID 106275375
[1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]cyclohexyl]methanol
CID 63591935
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
CID 106379424
4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 63593157

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol?
The IUPAC name of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol (CID 66176537) is 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol?
The canonical SMILES for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol is Nc1cc(F)c(OC(F)F)cc1NCC(O)CO.
What is the InChIKey of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol?
The InChIKey is YQTABVMHZMUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c11-6-1-7(14)8(15-3-5(17)4-16)2-9(6)18-10(12)13/h1-2,5,10,15-17H,3-4,14H2.
What are the key properties of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol?
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol has a molecular weight of 266.22 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol is sourced from PubChem (CID 66176537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).