[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

C18H17BrFNO4 — CID 7555743

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO4/c1-2-16(25-13-6-4-3-5-7-13)18(23)24-11-17(22)21-15-9-8-12(19)10-14(15)20/h3-10,16H,2,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyKTTYQBIBTYGJDI-MRXNPFEDSA-N
MW410.24 g/mol
LogP3.93
Rot. Bonds7

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (PubChem CID 7555743) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
PubChem CID7555743
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO4/c1-2-16(25-13-6-4-3-5-7-13)18(23)24-11-17(22)21-15-9-8-12(19)10-14(15)20/h3-10,16H,2,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyKTTYQBIBTYGJDI-MRXNPFEDSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233343
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555744
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229792
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233320
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylphenoxy)butanamide
CID 9179669
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
N-(4-bromo-2-fluorophenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 132656992
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (CID 7555743) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The InChIKey is KTTYQBIBTYGJDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-2-16(25-13-6-4-3-5-7-13)18(23)24-11-17(22)21-15-9-8-12(19)10-14(15)20/h3-10,16H,2,11H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate has a molecular weight of 410.24 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7555743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).