N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline

C13H18F3NS — CID 20785893

IUPACN-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSc1ccc(NCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeyJMBGGCRXPHMDSY-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.89
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline

N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline (PubChem CID 20785893) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline
PubChem CID20785893
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC NameN-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline
SMILESCSc1ccc(NCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeyJMBGGCRXPHMDSY-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline (CID 20785893) is N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline is CSc1ccc(NCC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is JMBGGCRXPHMDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline?
N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline has a molecular weight of 277.36 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 20785893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).