N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline

C13H16F3NO2S2 — CID 107268766

IUPACN-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCSC1(CNc2ccccc2S(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C13H16F3NO2S2/c1-20-12(7-4-8-12)9-17-10-5-2-3-6-11(10)21(18,19)13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3
InChIKeyXPPNCYOGPMFJPJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.68
Rot. Bonds5

About N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline

N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 107268766) has the molecular formula C13H16F3NO2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID107268766
Molecular FormulaC13H16F3NO2S2
Molecular Weight339.40 g/mol
Exact Mass339.06
IUPAC NameN-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCSC1(CNc2ccccc2S(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C13H16F3NO2S2/c1-20-12(7-4-8-12)9-17-10-5-2-3-6-11(10)21(18,19)13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3
InChIKeyXPPNCYOGPMFJPJ-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
N-(cyclobutylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427667
N-(cyclohexylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 43427587
2-(ethoxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
CID 114269774
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
CID 114117682
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline (CID 107268766) is N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline is CSC1(CNc2ccccc2S(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is XPPNCYOGPMFJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S2/c1-20-12(7-4-8-12)9-17-10-5-2-3-6-11(10)21(18,19)13(14,15)16/h2-3,5-6,17H,4,7-9H2,1H3.
What are the key properties of N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline?
N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 339.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclobutyl)methyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 107268766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).