methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate

C6H10F3NO2S — CID 87194835

IUPACmethyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
SMILESCOC(=O)C(F)(CCSC)N(F)F
InChIInChI=1S/C6H10F3NO2S/c1-12-5(11)6(7,10(8)9)3-4-13-2/h3-4H2,1-2H3
InChIKeyPSFQLMHXCNWVQU-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.65
Rot. Bonds5

About methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate

methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate (PubChem CID 87194835) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
PubChem CID87194835
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Namemethyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
SMILESCOC(=O)C(F)(CCSC)N(F)F
InChIInChI=1S/C6H10F3NO2S/c1-12-5(11)6(7,10(8)9)3-4-13-2/h3-4H2,1-2H3
InChIKeyPSFQLMHXCNWVQU-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
methyl 2-hydroxy-2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
CID 112661457
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide
CID 71787397
methyl (2R)-2-amino-2-methyl-3-methylsulfanylpropanoate
CID 45086744
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997986
methyl 2,2-difluoroheptadecanoate
CID 150501536
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate (CID 87194835) is methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate is COC(=O)C(F)(CCSC)N(F)F.
What is the InChIKey of methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate?
The InChIKey is PSFQLMHXCNWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-12-5(11)6(7,10(8)9)3-4-13-2/h3-4H2,1-2H3.
What are the key properties of methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate?
methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate has a molecular weight of 217.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate is sourced from PubChem (CID 87194835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).