N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline

C13H18F3NO2S — CID 63541039

IUPACN-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCCCCC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-3-4-5-10(2)17-11-6-8-12(9-7-11)20(18,19)13(14,15)16/h6-10,17H,3-5H2,1-2H3
InChIKeyGBQWLCORWYUSEZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.97
Rot. Bonds6

About N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline

N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 63541039) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
PubChem CID63541039
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC NameN-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
SMILESCCCCC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-3-4-5-10(2)17-11-6-8-12(9-7-11)20(18,19)13(14,15)16/h6-10,17H,3-5H2,1-2H3
InChIKeyGBQWLCORWYUSEZ-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

4-(hexan-2-ylamino)-N-methylbenzenesulfonamide
CID 43790312
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
4-(heptan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43682515
N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
1-[4-(hexan-2-ylamino)phenyl]ethanone
CID 114468208
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-(hexan-2-ylamino)benzamide
CID 43760421

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline (CID 63541039) is N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline is CCCCC(C)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is GBQWLCORWYUSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-4-5-10(2)17-11-6-8-12(9-7-11)20(18,19)13(14,15)16/h6-10,17H,3-5H2,1-2H3.
What are the key properties of N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline?
N-hexan-2-yl-4-(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-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 63541039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).