N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline

C12H15ClF3NO2S — CID 79267286

IUPACN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)C(CCl)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-8(2)10(7-13)17-9-5-3-4-6-11(9)20(18,19)12(14,15)16/h3-6,8,10,17H,7H2,1-2H3
InChIKeyOBMZCAJLSRUDCI-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.66
Rot. Bonds5

About N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline

N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 79267286) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID79267286
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)C(CCl)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-8(2)10(7-13)17-9-5-3-4-6-11(9)20(18,19)12(14,15)16/h3-6,8,10,17H,7H2,1-2H3
InChIKeyOBMZCAJLSRUDCI-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.66
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-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
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-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63202218
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene
CID 66104704
2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline (CID 79267286) is N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is CC(C)C(CCl)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is OBMZCAJLSRUDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-8(2)10(7-13)17-9-5-3-4-6-11(9)20(18,19)12(14,15)16/h3-6,8,10,17H,7H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 329.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 79267286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).