[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate

C17H13BrF3NO3 — CID 4078033

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO3/c1-10(25-16(24)11-5-4-6-12(18)9-11)15(23)22-14-8-3-2-7-13(14)17(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyYULSZVSTFJPAKB-UHFFFAOYSA-N
MW416.19 g/mol
LogP4.65
Rot. Bonds4

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate (PubChem CID 4078033) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
PubChem CID4078033
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO3/c1-10(25-16(24)11-5-4-6-12(18)9-11)15(23)22-14-8-3-2-7-13(14)17(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyYULSZVSTFJPAKB-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
2-(2,4-dibromophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418069
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate (CID 4078033) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate is CC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate?
The InChIKey is YULSZVSTFJPAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c1-10(25-16(24)11-5-4-6-12(18)9-11)15(23)22-14-8-3-2-7-13(14)17(19,20)21/h2-10H,1H3,(H,22,23).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate has a molecular weight of 416.19 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 4078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).