methyl 2-(3-fluoroanilino)-2-methylpentanoate

C13H18FNO2 — CID 54890223

IUPACmethyl 2-(3-fluoroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-8-13(2,12(16)17-3)15-11-7-5-6-10(14)9-11/h5-7,9,15H,4,8H2,1-3H3
InChIKeyZDFRZELORNJDAC-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.97
Rot. Bonds5

About methyl 2-(3-fluoroanilino)-2-methylpentanoate

methyl 2-(3-fluoroanilino)-2-methylpentanoate (PubChem CID 54890223) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-(3-fluoroanilino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoroanilino)-2-methylpentanoate
PubChem CID54890223
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-(3-fluoroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1cccc(F)c1)C(=O)OC
InChIInChI=1S/C13H18FNO2/c1-4-8-13(2,12(16)17-3)15-11-7-5-6-10(14)9-11/h5-7,9,15H,4,8H2,1-3H3
InChIKeyZDFRZELORNJDAC-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3-fluoroanilino)-2-methylpentanoate 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 methyl 2-(3-fluoroanilino)-2-methylpentanoate?
The IUPAC name of methyl 2-(3-fluoroanilino)-2-methylpentanoate (CID 54890223) is methyl 2-(3-fluoroanilino)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(3-fluoroanilino)-2-methylpentanoate?
The canonical SMILES for methyl 2-(3-fluoroanilino)-2-methylpentanoate is CCCC(C)(Nc1cccc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-fluoroanilino)-2-methylpentanoate?
The InChIKey is ZDFRZELORNJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-8-13(2,12(16)17-3)15-11-7-5-6-10(14)9-11/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of methyl 2-(3-fluoroanilino)-2-methylpentanoate?
methyl 2-(3-fluoroanilino)-2-methylpentanoate has a molecular weight of 239.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoroanilino)-2-methylpentanoate is sourced from PubChem (CID 54890223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).