methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate

C12H15F2NO2S — CID 43377840

IUPACmethyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccccc1SC(F)F
InChIInChI=1S/C12H15F2NO2S/c1-17-11(16)7-4-8-15-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3
InChIKeyPOQYYWBKSPXKMT-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate

methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate (PubChem CID 43377840) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
PubChem CID43377840
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Namemethyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccccc1SC(F)F
InChIInChI=1S/C12H15F2NO2S/c1-17-11(16)7-4-8-15-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3
InChIKeyPOQYYWBKSPXKMT-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-fluoroanilino)butanoate
CID 43377911
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
methyl 4-(2-propylanilino)butanoate
CID 54963180
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
methyl 4-(2-benzylanilino)butanoate
CID 43377876
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413122
methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
CID 60597269
2-[2-(difluoromethylsulfanyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 17395137
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate?
The IUPAC name of methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate (CID 43377840) is methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate?
The canonical SMILES for methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate is COC(=O)CCCNc1ccccc1SC(F)F.
What is the InChIKey of methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate?
The InChIKey is POQYYWBKSPXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-17-11(16)7-4-8-15-9-5-2-3-6-10(9)18-12(13)14/h2-3,5-6,12,15H,4,7-8H2,1H3.
What are the key properties of methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate?
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate has a molecular weight of 275.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate is sourced from PubChem (CID 43377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).