2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid

C9H5BrF4O2 — CID 146676121

IUPAC2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF4O2/c10-6-3-5(9(12,13)14)7(11)1-4(6)2-8(15)16/h1,3H,2H2,(H,15,16)
InChIKeySUCNHMKOSSENNW-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.23
Rot. Bonds2

About 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid

2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 146676121) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID146676121
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF4O2/c10-6-3-5(9(12,13)14)7(11)1-4(6)2-8(15)16/h1,3H,2H2,(H,15,16)
InChIKeySUCNHMKOSSENNW-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-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
2-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 171000209
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
2-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66523493
1-bromo-2,5-difluoro-4-(trifluoromethyl)benzene
CID 22566588
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
2-(2-amino-4-bromo-5-fluorophenyl)acetic acid
CID 131517676
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid (CID 146676121) is 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1cc(F)c(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SUCNHMKOSSENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-6-3-5(9(12,13)14)7(11)1-4(6)2-8(15)16/h1,3H,2H2,(H,15,16).
What are the key properties of 2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-bromo-5-fluoro-4-(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-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 146676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).