2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid

C13H14F4O3 — CID 79440635

IUPAC2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESO=C(O)C(CCCOCC(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C13H14F4O3/c14-10-4-1-3-9(7-10)11(12(18)19)5-2-6-20-8-13(15,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,18,19)
InChIKeyBLRJJWKUXJFRCY-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.35
Rot. Bonds7

About 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid

2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (PubChem CID 79440635) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
PubChem CID79440635
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Name2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESO=C(O)C(CCCOCC(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C13H14F4O3/c14-10-4-1-3-9(7-10)11(12(18)19)5-2-6-20-8-13(15,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,18,19)
InChIKeyBLRJJWKUXJFRCY-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 79443233
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79441142
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
1-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]-3-fluorobenzene
CID 79433971
2-[(3-fluorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 66058858
2-(3-fluorophenyl)-4-(2-methoxyphenoxy)butanoic acid
CID 82136686
4-ethyl-2-(3-fluorophenyl)octanoic acid
CID 79440327
CID 87816852
CID 87816852
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The IUPAC name of 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (CID 79440635) is 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The canonical SMILES for 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is O=C(O)C(CCCOCC(F)(F)F)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The InChIKey is BLRJJWKUXJFRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O3/c14-10-4-1-3-9(7-10)11(12(18)19)5-2-6-20-8-13(15,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,18,19).
What are the key properties of 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid has a molecular weight of 294.24 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is sourced from PubChem (CID 79440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).