2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid

C13H14BrF3O2 — CID 174617251

IUPAC2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid
SMILESCC(Br)c1ccc(C(CCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C13H14BrF3O2/c1-8(14)9-2-4-10(5-3-9)11(12(18)19)6-7-13(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,18,19)
InChIKeyZJLYUGOPXJCPIK-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.65
Rot. Bonds5

About 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid

2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid (PubChem CID 174617251) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid
PubChem CID174617251
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid
SMILESCC(Br)c1ccc(C(CCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C13H14BrF3O2/c1-8(14)9-2-4-10(5-3-9)11(12(18)19)6-7-13(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,18,19)
InChIKeyZJLYUGOPXJCPIK-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(bromomethyl)phenyl]-5,5,5-trifluoropentanoic acid
CID 66710148
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
2-(4-fluorophenyl)heptanoic acid
CID 79435490

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid (CID 174617251) is 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid is CC(Br)c1ccc(C(CCC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is ZJLYUGOPXJCPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c1-8(14)9-2-4-10(5-3-9)11(12(18)19)6-7-13(15,16)17/h2-5,8,11H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid?
2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 339.15 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)phenyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 174617251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).