[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate

C16H19BrFNO3 — CID 3918374

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H19BrFNO3/c17-12-6-7-14(13(18)9-12)19-15(20)10-22-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,19,20)
InChIKeyGDOJTXNPDXEHCQ-UHFFFAOYSA-N
MW372.23 g/mol
LogP4.04
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 3918374) has the molecular formula C16H19BrFNO3 and a molecular weight of 372.23 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate
PubChem CID3918374
Molecular FormulaC16H19BrFNO3
Molecular Weight372.23 g/mol
Exact Mass371.05
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H19BrFNO3/c17-12-6-7-14(13(18)9-12)19-15(20)10-22-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,19,20)
InChIKeyGDOJTXNPDXEHCQ-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate (CID 3918374) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate is O=C(COC(=O)CC1CCCCC1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is GDOJTXNPDXEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO3/c17-12-6-7-14(13(18)9-12)19-15(20)10-22-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 372.23 g/mol, XLogP of 4.04, 5 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] 2-cyclohexylacetate is sourced from PubChem (CID 3918374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).