2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid

C9H5BrFNO2 — CID 130776363

IUPAC2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(F)c1Br
InChIInChI=1S/C9H5BrFNO2/c10-8-6(4-12)2-1-5(9(8)11)3-7(13)14/h1-2H,3H2,(H,13,14)
InChIKeyPDCGTZMBWBUZQL-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.09
Rot. Bonds2

About 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid

2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid (PubChem CID 130776363) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
PubChem CID130776363
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
SMILESN#Cc1ccc(CC(=O)O)c(F)c1Br
InChIInChI=1S/C9H5BrFNO2/c10-8-6(4-12)2-1-5(9(8)11)3-7(13)14/h1-2H,3H2,(H,13,14)
InChIKeyPDCGTZMBWBUZQL-UHFFFAOYSA-N
XLogP2.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
CID 171001427
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid (CID 130776363) is 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid is N#Cc1ccc(CC(=O)O)c(F)c1Br.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid?
The InChIKey is PDCGTZMBWBUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-8-6(4-12)2-1-5(9(8)11)3-7(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid?
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid has a molecular weight of 258.05 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid is sourced from PubChem (CID 130776363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).