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

C9H5BrF4O2 — CID 171000209

IUPAC2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1c(C(F)(F)F)ccc(F)c1Br
InChIInChI=1S/C9H5BrF4O2/c10-8-4(3-7(15)16)5(9(12,13)14)1-2-6(8)11/h1-2H,3H2,(H,15,16)
InChIKeyLEHRRXLELAWTNA-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.23
Rot. Bonds2

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

2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 171000209) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID171000209
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1c(C(F)(F)F)ccc(F)c1Br
InChIInChI=1S/C9H5BrF4O2/c10-8-4(3-7(15)16)5(9(12,13)14)1-2-6(8)11/h1-2H,3H2,(H,15,16)
InChIKeyLEHRRXLELAWTNA-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
2-[2-chloro-6-fluoro-3-(trifluoromethyl)phenyl]acetic acid
CID 119006326
2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
CID 131533803
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908
2-(3-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900309
2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 146676121
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
CID 4562803
2-[3-bromo-5-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 131307198
2-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]acetic acid
CID 131283200
2-[3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 88925374
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
2-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)phenyl]acetic acid
CID 118990950

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid (CID 171000209) is 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1c(C(F)(F)F)ccc(F)c1Br.
What is the InChIKey of 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LEHRRXLELAWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-8-4(3-7(15)16)5(9(12,13)14)1-2-6(8)11/h1-2H,3H2,(H,15,16).
What are the key properties of 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid?
2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 301.03 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 171000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).