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

C12H15BrFNO2 — CID 63998462

IUPAC2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-3-6-15-12(16)8-17-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyWSCNKPDAVRDKAS-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.88
Rot. Bonds6

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

2-(4-bromo-3-fluorophenoxy)-N-butylacetamide (PubChem CID 63998462) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
PubChem CID63998462
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-3-6-15-12(16)8-17-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyWSCNKPDAVRDKAS-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
2-(4-bromo-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 63999855
N-butyl-2-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]acetamide
CID 107717501
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
N-butyl-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652513
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
2-(4-bromo-3-fluoroanilino)-N-butylacetamide
CID 65437727
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
N-butyl-2-(3-methyl-4-sulfamoylphenoxy)acetamide
CID 82914364
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide?
The IUPAC name of 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide (CID 63998462) is 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide.
What is the SMILES notation for 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide?
The canonical SMILES for 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide is CCCCNC(=O)COc1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide?
The InChIKey is WSCNKPDAVRDKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-3-6-15-12(16)8-17-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide?
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide has a molecular weight of 304.16 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenoxy)-N-butylacetamide is sourced from PubChem (CID 63998462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).