3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol

C9H9F3N2O4 — CID 168594296

IUPAC3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
SMILESO=[N+]([O-])c1c(F)c(F)cc(F)c1NCC(O)CO
InChIInChI=1S/C9H9F3N2O4/c10-5-1-6(11)8(13-2-4(16)3-15)9(7(5)12)14(17)18/h1,4,13,15-16H,2-3H2
InChIKeyYYEGDIHXLHGZAS-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.78
Rot. Bonds5

About 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol

3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol (PubChem CID 168594296) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
PubChem CID168594296
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
SMILESO=[N+]([O-])c1c(F)c(F)cc(F)c1NCC(O)CO
InChIInChI=1S/C9H9F3N2O4/c10-5-1-6(11)8(13-2-4(16)3-15)9(7(5)12)14(17)18/h1,4,13,15-16H,2-3H2
InChIKeyYYEGDIHXLHGZAS-UHFFFAOYSA-N
XLogP0.78
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluoro-4-hydroxyanilino)propane-1,2-diol
CID 168594723
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
3-(2,6-difluoro-3-methylanilino)propane-1,2-diol
CID 82850159
3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
CID 168595660
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
CID 71594897
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol?
The IUPAC name of 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol (CID 168594296) is 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol?
The canonical SMILES for 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol is O=[N+]([O-])c1c(F)c(F)cc(F)c1NCC(O)CO.
What is the InChIKey of 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol?
The InChIKey is YYEGDIHXLHGZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-5-1-6(11)8(13-2-4(16)3-15)9(7(5)12)14(17)18/h1,4,13,15-16H,2-3H2.
What are the key properties of 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol?
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol has a molecular weight of 266.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 168594296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).