2-[2-nitro-4-(trifluoromethyl)anilino]ethanol

C9H9F3N2O3 — CID 2799157

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCO
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyNJZCRXQWPNNJNB-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.02
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol

2-[2-nitro-4-(trifluoromethyl)anilino]ethanol (PubChem CID 2799157) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]ethanol
PubChem CID2799157
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCO
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyNJZCRXQWPNNJNB-UHFFFAOYSA-N
XLogP2.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol (CID 2799157) is 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCO.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol?
The InChIKey is NJZCRXQWPNNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol?
2-[2-nitro-4-(trifluoromethyl)anilino]ethanol has a molecular weight of 250.18 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 2799157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).