2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid

C12H12BrF3O3 — CID 79418071

IUPAC2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC(O)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c13-9-3-1-2-7(5-9)4-8(11(18)19)6-10(17)12(14,15)16/h1-3,5,8,10,17H,4,6H2,(H,18,19)
InChIKeyNXACSBVXWXOGKZ-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.01
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid

2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid (PubChem CID 79418071) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
PubChem CID79418071
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC(O)C(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c13-9-3-1-2-7(5-9)4-8(11(18)19)6-10(17)12(14,15)16/h1-3,5,8,10,17H,4,6H2,(H,18,19)
InChIKeyNXACSBVXWXOGKZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid (CID 79418071) is 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid is O=C(O)C(Cc1cccc(Br)c1)CC(O)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid?
The InChIKey is NXACSBVXWXOGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c13-9-3-1-2-7(5-9)4-8(11(18)19)6-10(17)12(14,15)16/h1-3,5,8,10,17H,4,6H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid?
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid has a molecular weight of 341.12 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid is sourced from PubChem (CID 79418071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).