N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline

C13H18F3NO3S — CID 106723035

IUPACN-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)21(18,19)9-8-17-10-6-4-5-7-11(10)20-13(14,15)16/h4-7,17H,8-9H2,1-3H3
InChIKeyRZGJBJJBKPSBRG-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.21
Rot. Bonds5

About N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline

N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline (PubChem CID 106723035) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
PubChem CID106723035
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)21(18,19)9-8-17-10-6-4-5-7-11(10)20-13(14,15)16/h4-7,17H,8-9H2,1-3H3
InChIKeyRZGJBJJBKPSBRG-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723037
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide
CID 56532305
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethoxy)aniline
CID 103409328
2-(4-fluorophenoxy)-N-[2-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 90518656
N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 29300715
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
N-(cyclopropylmethyl)-2-(trifluoromethoxy)aniline
CID 43560291
N-(2-propoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31069220
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline (CID 106723035) is N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline is CC(C)(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The InChIKey is RZGJBJJBKPSBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,3)21(18,19)9-8-17-10-6-4-5-7-11(10)20-13(14,15)16/h4-7,17H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline?
N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline has a molecular weight of 325.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 106723035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).