butyl 2-(4-fluoro-2-methoxyanilino)acetate

C13H18FNO3 — CID 54968572

IUPACbutyl 2-(4-fluoro-2-methoxyanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)cc1OC
InChIInChI=1S/C13H18FNO3/c1-3-4-7-18-13(16)9-15-11-6-5-10(14)8-12(11)17-2/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyKJFYVHZAUWDKTI-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.59
Rot. Bonds7

About butyl 2-(4-fluoro-2-methoxyanilino)acetate

butyl 2-(4-fluoro-2-methoxyanilino)acetate (PubChem CID 54968572) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is butyl 2-(4-fluoro-2-methoxyanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(4-fluoro-2-methoxyanilino)acetate
PubChem CID54968572
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namebutyl 2-(4-fluoro-2-methoxyanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)cc1OC
InChIInChI=1S/C13H18FNO3/c1-3-4-7-18-13(16)9-15-11-6-5-10(14)8-12(11)17-2/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyKJFYVHZAUWDKTI-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-(difluoromethoxy)anilino]acetate
CID 60679734
2-(4-fluoro-2-methoxyanilino)-N-(methylcarbamoyl)acetamide
CID 34083092
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
2-(4-fluoro-2-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 54968324
2-(4-fluoro-2-methoxyanilino)butanamide
CID 62900802
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
CID 106437627
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
CID 79349865

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluoro-2-methoxyanilino)acetate?
The IUPAC name of butyl 2-(4-fluoro-2-methoxyanilino)acetate (CID 54968572) is butyl 2-(4-fluoro-2-methoxyanilino)acetate.
What is the SMILES notation for butyl 2-(4-fluoro-2-methoxyanilino)acetate?
The canonical SMILES for butyl 2-(4-fluoro-2-methoxyanilino)acetate is CCCCOC(=O)CNc1ccc(F)cc1OC.
What is the InChIKey of butyl 2-(4-fluoro-2-methoxyanilino)acetate?
The InChIKey is KJFYVHZAUWDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-4-7-18-13(16)9-15-11-6-5-10(14)8-12(11)17-2/h5-6,8,15H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(4-fluoro-2-methoxyanilino)acetate?
butyl 2-(4-fluoro-2-methoxyanilino)acetate has a molecular weight of 255.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluoro-2-methoxyanilino)acetate is sourced from PubChem (CID 54968572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).