methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate

C18H17F3N2O4 — CID 134849571

IUPACmethyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O4/c1-27-17(24)16(23(25)26)11-15(22-14-8-3-2-4-9-14)12-6-5-7-13(10-12)18(19,20)21/h2-10,15-16,22H,11H2,1H3
InChIKeyQNEUEOGYTRYKMZ-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.07
Rot. Bonds7

About methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate

methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 134849571) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID134849571
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O4/c1-27-17(24)16(23(25)26)11-15(22-14-8-3-2-4-9-14)12-6-5-7-13(10-12)18(19,20)21/h2-10,15-16,22H,11H2,1H3
InChIKeyQNEUEOGYTRYKMZ-UHFFFAOYSA-N
XLogP4.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
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 methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate (CID 134849571) is methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate is COC(=O)C(CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is QNEUEOGYTRYKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-27-17(24)16(23(25)26)11-15(22-14-8-3-2-4-9-14)12-6-5-7-13(10-12)18(19,20)21/h2-10,15-16,22H,11H2,1H3.
What are the key properties of methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate?
methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 382.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-2-nitro-4-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 134849571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).