N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline

C13H18F3NO2S — CID 63541038

IUPACN-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
SMILESCCCCC(C)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO2S/c1-3-4-7-10(2)17-11-8-5-6-9-12(11)20(18,19)13(14,15)16/h5-6,8-10,17H,3-4,7H2,1-2H3
InChIKeyFDSSDBAHZCVYNW-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.97
Rot. Bonds6

About N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline

N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline (PubChem CID 63541038) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
PubChem CID63541038
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
SMILESCCCCC(C)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO2S/c1-3-4-7-10(2)17-11-8-5-6-9-12(11)20(18,19)13(14,15)16/h5-6,8-10,17H,3-4,7H2,1-2H3
InChIKeyFDSSDBAHZCVYNW-UHFFFAOYSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
N-methyl-2-(octan-2-ylamino)benzenesulfonamide
CID 43749903
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
5-(2-propylsulfonylanilino)hexanoic acid
CID 82846703
N-octan-2-yl-2-(trifluoromethyl)aniline
CID 43129732
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(6-methylheptan-2-yl)-2-methylsulfonylaniline
CID 61472578

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline (CID 63541038) is N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline is CCCCC(C)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is FDSSDBAHZCVYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-4-7-10(2)17-11-8-5-6-9-12(11)20(18,19)13(14,15)16/h5-6,8-10,17H,3-4,7H2,1-2H3.
What are the key properties of N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline?
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 309.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 63541038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).