N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline

C11H13ClF3NO2S — CID 113492826

IUPACN-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCCC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-2-8(12)7-16-9-5-3-4-6-10(9)19(17,18)11(13,14)15/h3-6,8,16H,2,7H2,1H3
InChIKeyABTDTGKASDTHOX-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.41
Rot. Bonds5

About N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline

N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 113492826) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID113492826
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCCC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-2-8(12)7-16-9-5-3-4-6-10(9)19(17,18)11(13,14)15/h3-6,8,16H,2,7H2,1H3
InChIKeyABTDTGKASDTHOX-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-(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
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
CID 95975669
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
2-hydroxy-3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 107257686
2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
N,N-dimethyl-1-thiophen-2-yl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 42958412
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline (CID 113492826) is N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline is CCC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is ABTDTGKASDTHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-2-8(12)7-16-9-5-3-4-6-10(9)19(17,18)11(13,14)15/h3-6,8,16H,2,7H2,1H3.
What are the key properties of N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline?
N-(2-chlorobutyl)-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-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 113492826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).