3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol

C10H11F3N2O4 — CID 5463805

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC(O)CO
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2
InChIKeyXDHQHBSDKYPJRG-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.38
Rot. Bonds5

About 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol

3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 5463805) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID5463805
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC(O)CO
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2
InChIKeyXDHQHBSDKYPJRG-UHFFFAOYSA-N
XLogP1.38
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol (CID 5463805) is 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC(O)CO.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is XDHQHBSDKYPJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol?
3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 280.20 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 5463805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).