2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid

C11H10BrF3O2 — CID 79418227

IUPAC2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)CC(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c12-9-3-1-7(2-4-9)5-8(10(16)17)6-11(13,14)15/h1-4,8H,5-6H2,(H,16,17)
InChIKeyKUHARDFDTKFEPP-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.64
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid

2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid (PubChem CID 79418227) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
PubChem CID79418227
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)CC(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c12-9-3-1-7(2-4-9)5-8(10(16)17)6-11(13,14)15/h1-4,8H,5-6H2,(H,16,17)
InChIKeyKUHARDFDTKFEPP-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
CID 79418950
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid (CID 79418227) is 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid is O=C(O)C(Cc1ccc(Br)cc1)CC(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is KUHARDFDTKFEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c12-9-3-1-7(2-4-9)5-8(10(16)17)6-11(13,14)15/h1-4,8H,5-6H2,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid?
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 311.10 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 79418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).