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

C15H17BrFNO3 — CID 2352581

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESO=C(COC(=O)CC1CCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H17BrFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,19)
InChIKeyKHHGRIPXNVEIDQ-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.65
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate (PubChem CID 2352581) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
PubChem CID2352581
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESO=C(COC(=O)CC1CCCC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H17BrFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,19)
InChIKeyKHHGRIPXNVEIDQ-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.65
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-cyclopentylacetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate (CID 2352581) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate is O=C(COC(=O)CC1CCCC1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate?
The InChIKey is KHHGRIPXNVEIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-11-5-6-13(12(17)8-11)18-14(19)9-21-15(20)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,19).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate has a molecular weight of 358.21 g/mol, XLogP of 3.65, 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-cyclopentylacetate is sourced from PubChem (CID 2352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).