tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate

C14H20F2N2O2S — CID 144758213

IUPACtert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1SC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F2N2O2S/c1-14(2,3)20-13(19)18(4)8-9-7-10(17)5-6-11(9)21-12(15)16/h5-7,12H,8,17H2,1-4H3
InChIKeySNJNTKBZQATMRH-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 144758213) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate
PubChem CID144758213
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1SC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F2N2O2S/c1-14(2,3)20-13(19)18(4)8-9-7-10(17)5-6-11(9)21-12(15)16/h5-7,12H,8,17H2,1-4H3
InChIKeySNJNTKBZQATMRH-UHFFFAOYSA-N
XLogP3.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[4-methylsulfonyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 58576133
4-(4-Methylsulfanyl-3-trifluoromethyl-phenylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 58576181
Tert-butyl 5-amino-2-fluorobenzylmethylcarbamate
CID 59315434
ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 59674011
4-[4-Methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 66678654
tert-Butyl-N-[(RS)-3,3,3-trifluoro-1-methylpropyl]-N-[3-amino-benzyl]carbamate
CID 69750146
N-[(5-amino-2-ethylsulfonylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 88270714
tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 90218037
[5-Amino-2-(trifluoromethylsulfonyl)phenyl]methyl-methylcarbamic acid
CID 117739293
[5-Amino-2-(difluoromethylsulfonyl)phenyl]methyl-methylcarbamic acid
CID 117739569
tert-Butyl 5-amino-2-((difluoromethyl)sulfonyl)benzyl(methyl)carbamate
CID 117749821
tert-butyl N-[[5-nitro-2-(trifluoromethylsulfanyl)phenyl]methyl]carbamate
CID 117749863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate (CID 144758213) is tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cc(N)ccc1SC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is SNJNTKBZQATMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-14(2,3)20-13(19)18(4)8-9-7-10(17)5-6-11(9)21-12(15)16/h5-7,12H,8,17H2,1-4H3.
What are the key properties of tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 318.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 144758213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).