butyl 2-(3-chloro-4-fluoroanilino)acetate

C12H15ClFNO2 — CID 83109062

IUPACbutyl 2-(3-chloro-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-2-3-6-17-12(16)8-15-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyLAABGSYFCFGHSO-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.23
Rot. Bonds6

About butyl 2-(3-chloro-4-fluoroanilino)acetate

butyl 2-(3-chloro-4-fluoroanilino)acetate (PubChem CID 83109062) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is butyl 2-(3-chloro-4-fluoroanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(3-chloro-4-fluoroanilino)acetate
PubChem CID83109062
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namebutyl 2-(3-chloro-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-2-3-6-17-12(16)8-15-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyLAABGSYFCFGHSO-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
octyl 2-(3-chloroanilino)acetate
CID 63541877
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-(1,3-dihydro-2-benzofuran-5-ylamino)acetate
CID 114262495

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chloro-4-fluoroanilino)acetate?
The IUPAC name of butyl 2-(3-chloro-4-fluoroanilino)acetate (CID 83109062) is butyl 2-(3-chloro-4-fluoroanilino)acetate.
What is the SMILES notation for butyl 2-(3-chloro-4-fluoroanilino)acetate?
The canonical SMILES for butyl 2-(3-chloro-4-fluoroanilino)acetate is CCCCOC(=O)CNc1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 2-(3-chloro-4-fluoroanilino)acetate?
The InChIKey is LAABGSYFCFGHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-3-6-17-12(16)8-15-9-4-5-11(14)10(13)7-9/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-(3-chloro-4-fluoroanilino)acetate?
butyl 2-(3-chloro-4-fluoroanilino)acetate has a molecular weight of 259.71 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chloro-4-fluoroanilino)acetate is sourced from PubChem (CID 83109062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).