[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C14H8BrClF3NO4 — CID 2119042

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H8BrClF3NO4/c15-11-4-3-10(24-11)13(22)23-6-12(21)20-9-2-1-7(16)5-8(9)14(17,18)19/h1-5H,6H2,(H,20,21)
InChIKeyKIMMYHDOZRCZJL-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.51
Rot. Bonds4

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2119042) has the molecular formula C14H8BrClF3NO4 and a molecular weight of 426.57 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2119042
Molecular FormulaC14H8BrClF3NO4
Molecular Weight426.57 g/mol
Exact Mass424.93
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H8BrClF3NO4/c15-11-4-3-10(24-11)13(22)23-6-12(21)20-9-2-1-7(16)5-8(9)14(17,18)19/h1-5H,6H2,(H,20,21)
InChIKeyKIMMYHDOZRCZJL-UHFFFAOYSA-N
XLogP4.51
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2431119
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2344881
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 71820659
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2119042) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is KIMMYHDOZRCZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF3NO4/c15-11-4-3-10(24-11)13(22)23-6-12(21)20-9-2-1-7(16)5-8(9)14(17,18)19/h1-5H,6H2,(H,20,21).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 426.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2119042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).