2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid

C16H16FNO3S — CID 68528848

IUPAC2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(Oc2ccc(N)cc2F)cc1)C(=O)O
InChIInChI=1S/C16H16FNO3S/c1-2-15(16(19)20)22-12-6-4-11(5-7-12)21-14-8-3-10(18)9-13(14)17/h3-9,15H,2,18H2,1H3,(H,19,20)
InChIKeyYPLSTSJIWVTLTP-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid

2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid (PubChem CID 68528848) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid
PubChem CID68528848
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1ccc(Oc2ccc(N)cc2F)cc1)C(=O)O
InChIInChI=1S/C16H16FNO3S/c1-2-15(16(19)20)22-12-6-4-11(5-7-12)21-14-8-3-10(18)9-13(14)17/h3-9,15H,2,18H2,1H3,(H,19,20)
InChIKeyYPLSTSJIWVTLTP-UHFFFAOYSA-N
XLogP4.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
methyl 2-[4-(4-amino-2-fluorophenoxy)-2-fluorophenoxy]propanoate
CID 14855595
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
3-fluoro-4-(4-iodophenoxy)aniline
CID 43144708
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
CID 79623200
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid (CID 68528848) is 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid is CCC(Sc1ccc(Oc2ccc(N)cc2F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid?
The InChIKey is YPLSTSJIWVTLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-2-15(16(19)20)22-12-6-4-11(5-7-12)21-14-8-3-10(18)9-13(14)17/h3-9,15H,2,18H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid?
2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid has a molecular weight of 321.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-fluorophenoxy)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 68528848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).