[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate

C17H14BrF2NO4 — CID 33349708

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate
SMILESO=C(COC(=O)Cc1ccc(OC(F)F)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H14BrF2NO4/c18-12-3-5-13(6-4-12)21-15(22)10-24-16(23)9-11-1-7-14(8-2-11)25-17(19)20/h1-8,17H,9-10H2,(H,21,22)
InChIKeyKULANXNYTSVEAN-UHFFFAOYSA-N
MW414.20 g/mol
LogP3.77
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate

[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate (PubChem CID 33349708) has the molecular formula C17H14BrF2NO4 and a molecular weight of 414.20 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate
PubChem CID33349708
Molecular FormulaC17H14BrF2NO4
Molecular Weight414.20 g/mol
Exact Mass413.01
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate
SMILESO=C(COC(=O)Cc1ccc(OC(F)F)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H14BrF2NO4/c18-12-3-5-13(6-4-12)21-15(22)10-24-16(23)9-11-1-7-14(8-2-11)25-17(19)20/h1-8,17H,9-10H2,(H,21,22)
InChIKeyKULANXNYTSVEAN-UHFFFAOYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2387543
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703768
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 2388045
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 2506763
4-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]-4-oxobutanamide
CID 26800921
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 35776405
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598019
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358925

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate (CID 33349708) is [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate is O=C(COC(=O)Cc1ccc(OC(F)F)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate?
The InChIKey is KULANXNYTSVEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO4/c18-12-3-5-13(6-4-12)21-15(22)10-24-16(23)9-11-1-7-14(8-2-11)25-17(19)20/h1-8,17H,9-10H2,(H,21,22).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate?
[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate has a molecular weight of 414.20 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 33349708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).