2-(4-bromo-3-fluoroanilino)-N-butylacetamide

C12H16BrFN2O — CID 65437727

IUPAC2-(4-bromo-3-fluoroanilino)-N-butylacetamide
SMILESCCCCNC(=O)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O/c1-2-3-6-15-12(17)8-16-9-4-5-10(13)11(14)7-9/h4-5,7,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeySCJDWUQMIBOASP-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.92
Rot. Bonds6

About 2-(4-bromo-3-fluoroanilino)-N-butylacetamide

2-(4-bromo-3-fluoroanilino)-N-butylacetamide (PubChem CID 65437727) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoroanilino)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluoroanilino)-N-butylacetamide
PubChem CID65437727
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name2-(4-bromo-3-fluoroanilino)-N-butylacetamide
SMILESCCCCNC(=O)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O/c1-2-3-6-15-12(17)8-16-9-4-5-10(13)11(14)7-9/h4-5,7,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeySCJDWUQMIBOASP-UHFFFAOYSA-N
XLogP2.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methoxyanilino)-N-butylacetamide
CID 79493403
2-(4-bromoanilino)-N-butylacetamide
CID 39385109
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
N-butyl-2-(2,4,5-trifluoroanilino)acetamide
CID 62815370
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
N-butyl-2-(2,3,5-trifluoroanilino)acetamide
CID 55118024
2-(4-bromo-2,5-difluoroanilino)-N-propylacetamide
CID 103843113
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
2-(4-bromo-3-chloroanilino)-N-ethylacetamide
CID 103823383

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoroanilino)-N-butylacetamide?
The IUPAC name of 2-(4-bromo-3-fluoroanilino)-N-butylacetamide (CID 65437727) is 2-(4-bromo-3-fluoroanilino)-N-butylacetamide.
What is the SMILES notation for 2-(4-bromo-3-fluoroanilino)-N-butylacetamide?
The canonical SMILES for 2-(4-bromo-3-fluoroanilino)-N-butylacetamide is CCCCNC(=O)CNc1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluoroanilino)-N-butylacetamide?
The InChIKey is SCJDWUQMIBOASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-2-3-6-15-12(17)8-16-9-4-5-10(13)11(14)7-9/h4-5,7,16H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of 2-(4-bromo-3-fluoroanilino)-N-butylacetamide?
2-(4-bromo-3-fluoroanilino)-N-butylacetamide has a molecular weight of 303.18 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoroanilino)-N-butylacetamide is sourced from PubChem (CID 65437727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).