3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol

C10H11F3N2O3 — CID 2916505

IUPAC3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)8-6-7(15(17)18)2-3-9(8)14-4-1-5-16/h2-3,6,14,16H,1,4-5H2
InChIKeyKLTFJGOLYNHARU-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.41
Rot. Bonds5

About 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol

3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 2916505) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol
PubChem CID2916505
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)8-6-7(15(17)18)2-3-9(8)14-4-1-5-16/h2-3,6,14,16H,1,4-5H2
InChIKeyKLTFJGOLYNHARU-UHFFFAOYSA-N
XLogP2.41
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol (CID 2916505) is 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol is O=[N+]([O-])c1ccc(NCCCO)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is KLTFJGOLYNHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c11-10(12,13)8-6-7(15(17)18)2-3-9(8)14-4-1-5-16/h2-3,6,14,16H,1,4-5H2.
What are the key properties of 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol?
3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 264.20 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 2916505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).