2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid

C16H16FNO2S — CID 60992748

IUPAC2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(Nc2cccc(F)c2)C(=O)O)cc1
InChIInChI=1S/C16H16FNO2S/c1-16(15(19)20,11-6-8-14(21-2)9-7-11)18-13-5-3-4-12(17)10-13/h3-10,18H,1-2H3,(H,19,20)
InChIKeyQRMSCYFQJFUKMC-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.96
Rot. Bonds5

About 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid

2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 60992748) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid
PubChem CID60992748
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(Nc2cccc(F)c2)C(=O)O)cc1
InChIInChI=1S/C16H16FNO2S/c1-16(15(19)20,11-6-8-14(21-2)9-7-11)18-13-5-3-4-12(17)10-13/h3-10,18H,1-2H3,(H,19,20)
InChIKeyQRMSCYFQJFUKMC-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
CID 60994028
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500
2-(2-chlorophenyl)-2-(3-fluoroanilino)propanoic acid
CID 60992738
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)propanoate
CID 60993042
2-(3-fluoroanilino)-2-pyridin-4-ylpropanamide
CID 54891507
2-(3-chloroanilino)-2-(4-ethylphenyl)propanoic acid
CID 60990853
2-anilino-2-(4-methylphenyl)propanoic acid
CID 60992300
2-(4-fluoroanilino)-2-(4-methylphenyl)propanoic acid
CID 60991842
2-ethyl-2-(3-fluoroanilino)butanoic acid
CID 60993028
2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid (CID 60992748) is 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(C)(Nc2cccc(F)c2)C(=O)O)cc1.
What is the InChIKey of 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is QRMSCYFQJFUKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-16(15(19)20,11-6-8-14(21-2)9-7-11)18-13-5-3-4-12(17)10-13/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid?
2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 60992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).