N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline

C14H20F3NO3S — CID 172535789

IUPACN-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)(C)CNc1ccc(S(C)(=O)=O)cc1OCC(F)(F)F
InChIInChI=1S/C14H20F3NO3S/c1-13(2,3)8-18-11-6-5-10(22(4,19)20)7-12(11)21-9-14(15,16)17/h5-7,18H,8-9H2,1-4H3
InChIKeyPEKREOXDGYVDIX-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.49
Rot. Bonds5

About N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline

N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 172535789) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID172535789
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC NameN-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)(C)CNc1ccc(S(C)(=O)=O)cc1OCC(F)(F)F
InChIInChI=1S/C14H20F3NO3S/c1-13(2,3)8-18-11-6-5-10(22(4,19)20)7-12(11)21-9-14(15,16)17/h5-7,18H,8-9H2,1-4H3
InChIKeyPEKREOXDGYVDIX-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline (CID 172535789) is N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline is CC(C)(C)CNc1ccc(S(C)(=O)=O)cc1OCC(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is PEKREOXDGYVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-13(2,3)8-18-11-6-5-10(22(4,19)20)7-12(11)21-9-14(15,16)17/h5-7,18H,8-9H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?
N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 339.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 172535789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).