2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid

C10H5BrF3NO2 — CID 119005861

IUPAC2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1ccc(C(F)(F)F)c(CC(=O)O)c1Br
InChIInChI=1S/C10H5BrF3NO2/c11-9-5(4-15)1-2-7(10(12,13)14)6(9)3-8(16)17/h1-2H,3H2,(H,16,17)
InChIKeyAXFXXMMFDWSXGZ-UHFFFAOYSA-N
MW308.05 g/mol
LogP2.97
Rot. Bonds2

About 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid

2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 119005861) has the molecular formula C10H5BrF3NO2 and a molecular weight of 308.05 g/mol. Its IUPAC name is 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID119005861
Molecular FormulaC10H5BrF3NO2
Molecular Weight308.05 g/mol
Exact Mass306.95
IUPAC Name2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
SMILESN#Cc1ccc(C(F)(F)F)c(CC(=O)O)c1Br
InChIInChI=1S/C10H5BrF3NO2/c11-9-5(4-15)1-2-7(10(12,13)14)6(9)3-8(16)17/h1-2H,3H2,(H,16,17)
InChIKeyAXFXXMMFDWSXGZ-UHFFFAOYSA-N
XLogP2.97
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 171000209
2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
CID 119021513
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-(2-bromo-4-cyano-3-fluorophenyl)acetic acid
CID 118999427
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid (CID 119005861) is 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid is N#Cc1ccc(C(F)(F)F)c(CC(=O)O)c1Br.
What is the InChIKey of 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is AXFXXMMFDWSXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2/c11-9-5(4-15)1-2-7(10(12,13)14)6(9)3-8(16)17/h1-2H,3H2,(H,16,17).
What are the key properties of 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid?
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 308.05 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 119005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).