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

C10H5BrF3NO3 — CID 118805494

IUPAC2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(Br)ccc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO3/c11-7-2-1-5(3-8(16)17)9(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyZALWSAHLRKGKPU-UHFFFAOYSA-N
MW324.05 g/mol
LogP2.85
Rot. Bonds3

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

2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 118805494) has the molecular formula C10H5BrF3NO3 and a molecular weight of 324.05 g/mol. Its IUPAC name is 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID118805494
Molecular FormulaC10H5BrF3NO3
Molecular Weight324.05 g/mol
Exact Mass322.94
IUPAC Name2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(Br)ccc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO3/c11-7-2-1-5(3-8(16)17)9(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyZALWSAHLRKGKPU-UHFFFAOYSA-N
XLogP2.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031
2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133095484
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
2-[4-amino-3-cyano-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118810865
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid (CID 118805494) is 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid is N#Cc1c(Br)ccc(CC(=O)O)c1OC(F)(F)F.
What is the InChIKey of 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is ZALWSAHLRKGKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO3/c11-7-2-1-5(3-8(16)17)9(6(7)4-15)18-10(12,13)14/h1-2H,3H2,(H,16,17).
What are the key properties of 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid?
2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 324.05 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 118805494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).