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

C12H15BrFNO2 — CID 104777302

IUPACbutyl 2-(3-bromo-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/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
InChIKeyYXKLNTCBJBNACH-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.34
Rot. Bonds6

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

butyl 2-(3-bromo-4-fluoroanilino)acetate (PubChem CID 104777302) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is butyl 2-(3-bromo-4-fluoroanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(3-bromo-4-fluoroanilino)acetate
PubChem CID104777302
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namebutyl 2-(3-bromo-4-fluoroanilino)acetate
SMILESCCCCOC(=O)CNc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/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
InChIKeyYXKLNTCBJBNACH-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.34
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-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
butyl 2-(2,6-dibromoanilino)acetate
CID 107598810
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-(1,3-dihydro-2-benzofuran-5-ylamino)acetate
CID 114262495
butyl 2-(4-propan-2-yloxyanilino)acetate
CID 60822958
butyl 2-(2,6-dibromo-4-methylanilino)acetate
CID 60823263
pentyl 2-(4-methylanilino)acetate
CID 61303910

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-bromo-4-fluoroanilino)acetate?
The IUPAC name of butyl 2-(3-bromo-4-fluoroanilino)acetate (CID 104777302) is butyl 2-(3-bromo-4-fluoroanilino)acetate.
What is the SMILES notation for butyl 2-(3-bromo-4-fluoroanilino)acetate?
The canonical SMILES for butyl 2-(3-bromo-4-fluoroanilino)acetate is CCCCOC(=O)CNc1ccc(F)c(Br)c1.
What is the InChIKey of butyl 2-(3-bromo-4-fluoroanilino)acetate?
The InChIKey is YXKLNTCBJBNACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/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-bromo-4-fluoroanilino)acetate?
butyl 2-(3-bromo-4-fluoroanilino)acetate has a molecular weight of 304.16 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-bromo-4-fluoroanilino)acetate is sourced from PubChem (CID 104777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).