2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid

C16H16FNO2S — CID 60839946

IUPAC2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
SMILESO=C(O)CN(CCSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c17-13-6-8-15(9-7-13)21-11-10-18(12-16(19)20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyOXGRXFKTBXHCBT-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.51
Rot. Bonds7

About 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid

2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid (PubChem CID 60839946) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
PubChem CID60839946
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
SMILESO=C(O)CN(CCSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c17-13-6-8-15(9-7-13)21-11-10-18(12-16(19)20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20)
InChIKeyOXGRXFKTBXHCBT-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
CID 116616747
2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
CID 79269027
2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258611
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938
4-fluoro-N-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79315040
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
2-(N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino)acetic acid
CID 25219996
2-[N-[2-(2-hydroxyethoxy)ethyl]anilino]acetic acid
CID 61070339
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
CID 62821777
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid (CID 60839946) is 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid is O=C(O)CN(CCSc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid?
The InChIKey is OXGRXFKTBXHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-13-6-8-15(9-7-13)21-11-10-18(12-16(19)20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,19,20).
What are the key properties of 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid?
2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid has a molecular weight of 305.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid is sourced from PubChem (CID 60839946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).