N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline

C15H20F3NOS — CID 64852301

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCCOC1CC(Nc2ccc(SC(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C15H20F3NOS/c1-4-20-13-9-12(14(13,2)3)19-10-5-7-11(8-6-10)21-15(16,17)18/h5-8,12-13,19H,4,9H2,1-3H3
InChIKeyYIRVISDSVIMXQE-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.91
Rot. Bonds5

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 64852301) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID64852301
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCCOC1CC(Nc2ccc(SC(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C15H20F3NOS/c1-4-20-13-9-12(14(13,2)3)19-10-5-7-11(8-6-10)21-15(16,17)18/h5-8,12-13,19H,4,9H2,1-3H3
InChIKeyYIRVISDSVIMXQE-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline (CID 64852301) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline is CCOC1CC(Nc2ccc(SC(F)(F)F)cc2)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is YIRVISDSVIMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-4-20-13-9-12(14(13,2)3)19-10-5-7-11(8-6-10)21-15(16,17)18/h5-8,12-13,19H,4,9H2,1-3H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 319.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 64852301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).