N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline

C13H17ClF3NO2S — CID 106141852

IUPACN-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)(CCCl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-12(2,7-8-14)9-18-10-5-3-4-6-11(10)21(19,20)13(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyKQQQHAWWNPXLCX-UHFFFAOYSA-N
MW343.80 g/mol
LogP4.05
Rot. Bonds6

About N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline

N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 106141852) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID106141852
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)(CCCl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-12(2,7-8-14)9-18-10-5-3-4-6-11(10)21(19,20)13(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyKQQQHAWWNPXLCX-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 54.05
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
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
4-[2-(difluoromethylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 103705332
2-(5-methylfuran-2-yl)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 133353165
2,3-dimethyl-3-[2-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 106185939
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline (CID 106141852) is N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline is CC(C)(CCCl)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is KQQQHAWWNPXLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-12(2,7-8-14)9-18-10-5-3-4-6-11(10)21(19,20)13(15,16)17/h3-6,18H,7-9H2,1-2H3.
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline?
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 343.80 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 106141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).