2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid

C10H5BrF3NO2S — CID 134625427

IUPAC2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1c(Br)cc(CC(=O)O)cc1SC(F)(F)F
InChIInChI=1S/C10H5BrF3NO2S/c11-7-1-5(3-9(16)17)2-8(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyRUIAEVBZFCJDRK-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.56
Rot. Bonds3

About 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid

2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 134625427) has the molecular formula C10H5BrF3NO2S and a molecular weight of 340.12 g/mol. Its IUPAC name is 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID134625427
Molecular FormulaC10H5BrF3NO2S
Molecular Weight340.12 g/mol
Exact Mass338.92
IUPAC Name2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1c(Br)cc(CC(=O)O)cc1SC(F)(F)F
InChIInChI=1S/C10H5BrF3NO2S/c11-7-1-5(3-9(16)17)2-8(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyRUIAEVBZFCJDRK-UHFFFAOYSA-N
XLogP3.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
2-bromo-4-cyano-6-(trifluoromethylsulfanyl)benzoic acid
CID 119006720
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134629963
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
2-[4-bromo-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118838596
2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]acetic acid
CID 118996135
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 134625427) is 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid is N#Cc1c(Br)cc(CC(=O)O)cc1SC(F)(F)F.
What is the InChIKey of 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is RUIAEVBZFCJDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2S/c11-7-1-5(3-9(16)17)2-8(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17).
What are the key properties of 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 340.12 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 134625427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).