2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid

C10H5BrF6O2 — CID 119014997

IUPAC2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)cc(Br)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2/c11-6-3-5(9(12,13)14)1-4(2-7(18)19)8(6)10(15,16)17/h1,3H,2H2,(H,18,19)
InChIKeyOXTBUBZTRUHSLS-UHFFFAOYSA-N
MW351.04 g/mol
LogP4.11
Rot. Bonds2

About 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid

2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 119014997) has the molecular formula C10H5BrF6O2 and a molecular weight of 351.04 g/mol. Its IUPAC name is 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID119014997
Molecular FormulaC10H5BrF6O2
Molecular Weight351.04 g/mol
Exact Mass349.94
IUPAC Name2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)cc(Br)c1C(F)(F)F
InChIInChI=1S/C10H5BrF6O2/c11-6-3-5(9(12,13)14)1-4(2-7(18)19)8(6)10(15,16)17/h1,3H,2H2,(H,18,19)
InChIKeyOXTBUBZTRUHSLS-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-bromo-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 162738016
2-[2,6-diethyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66707586
3-bromo-2,5-bis(trifluoromethyl)benzenethiol
CID 118990966
3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117497965
2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 146676121
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid (CID 119014997) is 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)cc(Br)c1C(F)(F)F.
What is the InChIKey of 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OXTBUBZTRUHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O2/c11-6-3-5(9(12,13)14)1-4(2-7(18)19)8(6)10(15,16)17/h1,3H,2H2,(H,18,19).
What are the key properties of 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid?
2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 351.04 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 119014997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).