2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid

C16H11BrF3NO4 — CID 91647068

IUPAC2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(COc1ccc(Br)cc1F)NC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11BrF3NO4/c17-9-2-4-13(12(20)6-9)25-7-14(22)21-15(16(23)24)8-1-3-10(18)11(19)5-8/h1-6,15H,7H2,(H,21,22)(H,23,24)
InChIKeyYYNCYLBZOSIEKO-UHFFFAOYSA-N
MW418.17 g/mol
LogP3.19
Rot. Bonds6

About 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid

2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid (PubChem CID 91647068) has the molecular formula C16H11BrF3NO4 and a molecular weight of 418.17 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid
PubChem CID91647068
Molecular FormulaC16H11BrF3NO4
Molecular Weight418.17 g/mol
Exact Mass416.98
IUPAC Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(COc1ccc(Br)cc1F)NC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11BrF3NO4/c17-9-2-4-13(12(20)6-9)25-7-14(22)21-15(16(23)24)8-1-3-10(18)11(19)5-8/h1-6,15H,7H2,(H,21,22)(H,23,24)
InChIKeyYYNCYLBZOSIEKO-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid with MolForge

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Related Compounds

(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
N-[bis(4-methoxyphenyl)methyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 27716942
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
CID 107144003
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55790872
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
CID 68691787
N-[1-(4-bromophenyl)propyl]-2-(2,4-difluorophenoxy)acetamide
CID 46448423
2-(2-fluoro-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 167446728
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 34574346
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 26929895
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid (CID 91647068) is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid is O=C(COc1ccc(Br)cc1F)NC(C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is YYNCYLBZOSIEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO4/c17-9-2-4-13(12(20)6-9)25-7-14(22)21-15(16(23)24)8-1-3-10(18)11(19)5-8/h1-6,15H,7H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid?
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 418.17 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 91647068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).