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

C11H13ClF3NO2S — CID 83187895

IUPACN-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(CCCl)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-8(6-7-12)16-9-4-2-3-5-10(9)19(17,18)11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyLLQALXZNABYGSG-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.41
Rot. Bonds5

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

N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 83187895) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID83187895
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(CCCl)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-8(6-7-12)16-9-4-2-3-5-10(9)19(17,18)11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyLLQALXZNABYGSG-UHFFFAOYSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
1-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethylsulfonyl)benzene
CID 66135889
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
2-(4-hydroxybutan-2-ylamino)benzenesulfonamide
CID 83188457
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
CID 95975669

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (CID 83187895) is N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is CC(CCCl)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is LLQALXZNABYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-8(6-7-12)16-9-4-2-3-5-10(9)19(17,18)11(13,14)15/h2-5,8,16H,6-7H2,1H3.
What are the key properties of N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 315.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 83187895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).