4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid

C17H20FNO2S — CID 122126901

IUPAC4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H20FNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyUWBDBKFYFWJPCM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.14
Rot. Bonds7

About 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126901) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126901
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H20FNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21)
InChIKeyUWBDBKFYFWJPCM-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122126901) is 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(-c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is UWBDBKFYFWJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-17(2,16(20)21)8-9-19-11-14-6-7-15(22-14)12-4-3-5-13(18)10-12/h3-7,10,19H,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).