CID 166493171

C21H24BF3NO4 — CID 166493171

IUPAC—
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C21H24BF3NO4/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25/h6-12,26,28H,1-5H3
InChIKeyAZAIXCNTAIYPNL-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.05
Rot. Bonds7

About CID 166493171

CID 166493171 (PubChem CID 166493171) has the molecular formula C21H24BF3NO4 and a molecular weight of 422.23 g/mol.

Molecular Properties

Compound NameCID 166493171
PubChem CID166493171
Molecular FormulaC21H24BF3NO4
Molecular Weight422.23 g/mol
Exact Mass422.18
IUPAC Name—
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C21H24BF3NO4/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25/h6-12,26,28H,1-5H3
InChIKeyAZAIXCNTAIYPNL-UHFFFAOYSA-N
XLogP4.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628805
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
CID 138713524
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
CID 58040354

Frequently Asked Questions

What is the IUPAC name of CID 166493171?
The IUPAC name of CID 166493171 (CID 166493171) is not available.
What is the SMILES notation for CID 166493171?
The canonical SMILES for CID 166493171 is COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of CID 166493171?
The InChIKey is AZAIXCNTAIYPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25/h6-12,26,28H,1-5H3.
What are the key properties of CID 166493171?
CID 166493171 has a molecular weight of 422.23 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166493171 is sourced from PubChem (CID 166493171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).