2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid

C15H14FNO2S — CID 60991973

IUPAC2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(Nc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C15H14FNO2S/c1-20-13-8-2-10(3-9-13)14(15(18)19)17-12-6-4-11(16)5-7-12/h2-9,14,17H,1H3,(H,18,19)
InChIKeyAODGJOATNTVRMP-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.79
Rot. Bonds5

About 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid

2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 60991973) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID60991973
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(Nc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C15H14FNO2S/c1-20-13-8-2-10(3-9-13)14(15(18)19)17-12-6-4-11(16)5-7-12/h2-9,14,17H,1H3,(H,18,19)
InChIKeyAODGJOATNTVRMP-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethyl)phenyl]-2-(4-fluoroanilino)acetic acid
CID 115524519
(2R)-2-anilino-2-(4-fluorophenyl)acetic acid
CID 28810428
(2R)-2-(4-chlorophenyl)-2-(4-fluoroanilino)acetic acid
CID 7152583
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
2-(3,5-dimethylanilino)-2-(4-fluorophenyl)acetic acid
CID 82021415
2-(3-fluoroanilino)-2-(4-fluorophenyl)acetic acid
CID 54890833
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491
2-(3-bromo-4-fluorophenyl)-2-(4-fluoroanilino)acetic acid
CID 60992095
2-(4-fluoroanilino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 60992204
(2R)-2-(4-fluorophenyl)-2-(4-methylanilino)acetamide
CID 93381369
2-(4-fluoroanilino)-2-(3-iodophenyl)acetic acid
CID 114283022
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid (CID 60991973) is 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(Nc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is AODGJOATNTVRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-20-13-8-2-10(3-9-13)14(15(18)19)17-12-6-4-11(16)5-7-12/h2-9,14,17H,1H3,(H,18,19).
What are the key properties of 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid?
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 60991973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).