2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid

C20H21F3N2O5 — CID 70520881

IUPAC2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccc(Nc2ccc(CC(F)(F)F)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H21F3N2O5/c1-2-3-4-18(19(26)27)30-15-8-6-14(7-9-15)24-16-10-5-13(12-20(21,22)23)11-17(16)25(28)29/h5-11,18,24H,2-4,12H2,1H3,(H,26,27)
InChIKeyQNPBKHUXQPFOCS-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.47
Rot. Bonds10

About 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid

2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid (PubChem CID 70520881) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid
PubChem CID70520881
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccc(Nc2ccc(CC(F)(F)F)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H21F3N2O5/c1-2-3-4-18(19(26)27)30-15-8-6-14(7-9-15)24-16-10-5-13(12-20(21,22)23)11-17(16)25(28)29/h5-11,18,24H,2-4,12H2,1H3,(H,26,27)
InChIKeyQNPBKHUXQPFOCS-UHFFFAOYSA-N
XLogP5.47
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.47
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid?
The IUPAC name of 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid (CID 70520881) is 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid.
What is the SMILES notation for 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid?
The canonical SMILES for 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid is CCCCC(Oc1ccc(Nc2ccc(CC(F)(F)F)cc2[N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid?
The InChIKey is QNPBKHUXQPFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-2-3-4-18(19(26)27)30-15-8-6-14(7-9-15)24-16-10-5-13(12-20(21,22)23)11-17(16)25(28)29/h5-11,18,24H,2-4,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid?
2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid has a molecular weight of 426.39 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid is sourced from PubChem (CID 70520881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).