2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid

C9H5BrFNO2 — CID 130866987

IUPAC2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
SMILESN#Cc1c(F)cc(Br)cc1CC(=O)O
InChIInChI=1S/C9H5BrFNO2/c10-6-1-5(2-9(13)14)7(4-12)8(11)3-6/h1,3H,2H2,(H,13,14)
InChIKeyAFFVRRICAHVTLF-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.09
Rot. Bonds2

About 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid

2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid (PubChem CID 130866987) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
PubChem CID130866987
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
SMILESN#Cc1c(F)cc(Br)cc1CC(=O)O
InChIInChI=1S/C9H5BrFNO2/c10-6-1-5(2-9(13)14)7(4-12)8(11)3-6/h1,3H,2H2,(H,13,14)
InChIKeyAFFVRRICAHVTLF-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-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
CID 131288990
2-[5-(chloromethyl)-2-cyano-3-fluorophenyl]acetic acid
CID 131370900
2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
CID 171010790
2-(3,5-dibromo-2-fluorophenyl)acetic acid
CID 2773982
2-(5-bromo-3-chloro-2-fluorophenyl)acetic acid
CID 83402830
2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
CID 134640264
2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
CID 131291095
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976
2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131550866

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid?
The IUPAC name of 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid (CID 130866987) is 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid is N#Cc1c(F)cc(Br)cc1CC(=O)O.
What is the InChIKey of 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid?
The InChIKey is AFFVRRICAHVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-6-1-5(2-9(13)14)7(4-12)8(11)3-6/h1,3H,2H2,(H,13,14).
What are the key properties of 2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid?
2-(5-bromo-2-cyano-3-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-(5-bromo-2-cyano-3-fluorophenyl)acetic acid is sourced from PubChem (CID 130866987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).