2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid

C12H12BrF3O2 — CID 113428070

IUPAC2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O2/c1-2-3-9(11(17)18)8-5-4-7(6-10(8)13)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18)
InChIKeyKBWIRANHZZHBLZ-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.44
Rot. Bonds4

About 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid

2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 113428070) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID113428070
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O2/c1-2-3-9(11(17)18)8-5-4-7(6-10(8)13)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18)
InChIKeyKBWIRANHZZHBLZ-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
CID 162153300
2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
CID 106987905
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
CID 125467495
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
2-bromo-1-(2-bromo-4-methylpentan-3-yl)-4-(trifluoromethyl)benzene
CID 115512231
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
2-bromo-1-(3-chloropentan-2-yl)-4-(trifluoromethyl)benzene
CID 115512250
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid (CID 113428070) is 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is KBWIRANHZZHBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-2-3-9(11(17)18)8-5-4-7(6-10(8)13)12(14,15)16/h4-6,9H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid?
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 325.12 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 113428070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).