2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid

C15H13F2NO2S — CID 103232609

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1ccccc1SC(F)F)c1ccccc1
InChIInChI=1S/C15H13F2NO2S/c16-15(17)21-12-9-5-4-8-11(12)18-13(14(19)20)10-6-2-1-3-7-10/h1-9,13,15,18H,(H,19,20)
InChIKeyLGKDWRNEOHSOIB-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.24
Rot. Bonds6

About 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid

2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid (PubChem CID 103232609) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid
PubChem CID103232609
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1ccccc1SC(F)F)c1ccccc1
InChIInChI=1S/C15H13F2NO2S/c16-15(17)21-12-9-5-4-8-11(12)18-13(14(19)20)10-6-2-1-3-7-10/h1-9,13,15,18H,(H,19,20)
InChIKeyLGKDWRNEOHSOIB-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butylanilino)-2-phenylacetic acid
CID 103254668
2-phenyl-2-(2,4,5-trifluoroanilino)acetic acid
CID 103249563
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
2-[4-(difluoromethyl)phenyl]-2-(2-methylanilino)acetic acid
CID 115524516
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
2-(2,5-difluoroanilino)-2-phenylacetic acid
CID 58556979
2-(4-chlorophenyl)-2-(2-fluoroanilino)acetic acid
CID 2757785
2-(5-chloro-2-fluoroanilino)-2-phenylacetic acid
CID 103237920
2-[3-(difluoromethyl)phenyl]-2-(2-fluoroanilino)acetic acid
CID 115527074
2-(difluoromethylsulfanyl)-N-(2-methoxy-1-phenylethyl)aniline
CID 103463340
2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
CID 43116631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid (CID 103232609) is 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid is O=C(O)C(Nc1ccccc1SC(F)F)c1ccccc1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid?
The InChIKey is LGKDWRNEOHSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-15(17)21-12-9-5-4-8-11(12)18-13(14(19)20)10-6-2-1-3-7-10/h1-9,13,15,18H,(H,19,20).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid?
2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid has a molecular weight of 309.34 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-2-phenylacetic acid is sourced from PubChem (CID 103232609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).