[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

C17H21BrFNO3 — CID 8815750

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H21BrFNO3/c18-13-7-8-15(14(19)10-13)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21)
InChIKeyBAHWPKXJPVEQHB-UHFFFAOYSA-N
MW386.26 g/mol
LogP4.43
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 8815750) has the molecular formula C17H21BrFNO3 and a molecular weight of 386.26 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID8815750
Molecular FormulaC17H21BrFNO3
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H21BrFNO3/c18-13-7-8-15(14(19)10-13)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21)
InChIKeyBAHWPKXJPVEQHB-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 46794459
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-cyclopentylacetate
CID 2617337
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (CID 8815750) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is O=C(COC(=O)CCC1CCCCC1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is BAHWPKXJPVEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO3/c18-13-7-8-15(14(19)10-13)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 386.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 8815750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).