[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C18H14BrF3N2O5 — CID 3663688

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF3N2O5/c1-10(17(26)29-9-16(25)11-2-5-13(19)6-3-11)23-14-7-4-12(18(20,21)22)8-15(14)24(27)28/h2-8,10,23H,9H2,1H3
InChIKeyIYSFOUMYYFTRPS-UHFFFAOYSA-N
MW475.22 g/mol
LogP4.60
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 3663688) has the molecular formula C18H14BrF3N2O5 and a molecular weight of 475.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID3663688
Molecular FormulaC18H14BrF3N2O5
Molecular Weight475.22 g/mol
Exact Mass474.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF3N2O5/c1-10(17(26)29-9-16(25)11-2-5-13(19)6-3-11)23-14-7-4-12(18(20,21)22)8-15(14)24(27)28/h2-8,10,23H,9H2,1H3
InChIKeyIYSFOUMYYFTRPS-UHFFFAOYSA-N
XLogP4.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 25421348
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611751
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3249937

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 3663688) is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is IYSFOUMYYFTRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O5/c1-10(17(26)29-9-16(25)11-2-5-13(19)6-3-11)23-14-7-4-12(18(20,21)22)8-15(14)24(27)28/h2-8,10,23H,9H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 475.22 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 3663688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).