2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid

C13H14F4O3 — CID 61490337

IUPAC2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)(F)F)Cc1cccc(F)c1
InChIInChI=1S/C13H14F4O3/c14-11-3-1-2-9(7-11)6-10(12(18)19)4-5-20-8-13(15,16)17/h1-3,7,10H,4-6,8H2,(H,18,19)
InChIKeyLPESGIGIRJEYAM-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.04
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid

2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 61490337) has the molecular formula C13H14F4O3 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID61490337
Molecular FormulaC13H14F4O3
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Name2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)(F)F)Cc1cccc(F)c1
InChIInChI=1S/C13H14F4O3/c14-11-3-1-2-9(7-11)6-10(12(18)19)4-5-20-8-13(15,16)17/h1-3,7,10H,4-6,8H2,(H,18,19)
InChIKeyLPESGIGIRJEYAM-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 66058858
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79440635
5-ethoxy-2-[(3-fluorophenyl)methyl]-4-hydroxypentanoic acid
CID 79418064
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
CID 156884247
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 103147587
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 61490337) is 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid is O=C(O)C(CCOCC(F)(F)F)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is LPESGIGIRJEYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O3/c14-11-3-1-2-9(7-11)6-10(12(18)19)4-5-20-8-13(15,16)17/h1-3,7,10H,4-6,8H2,(H,18,19).
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid?
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 294.24 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 61490337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).