4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline

C11H14F3NO2S — CID 115519811

IUPAC4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
SMILESCc1ccc(N)c(S(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-8-3-4-9(15)10(7-8)18(16,17)6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyHDYQHRYLYXVILM-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.69
Rot. Bonds4

About 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline

4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline (PubChem CID 115519811) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
PubChem CID115519811
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
SMILESCc1ccc(N)c(S(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-8-3-4-9(15)10(7-8)18(16,17)6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyHDYQHRYLYXVILM-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-nonylsulfonylaniline
CID 81184082
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
CID 106706719
4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
CID 112592654
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
4-(2-amino-5-methylphenyl)sulfonyl-N-methylbutanamide
CID 81183828
4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81180863
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
3-(2-amino-5-methylphenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81183138
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline (CID 115519811) is 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline is Cc1ccc(N)c(S(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline?
The InChIKey is HDYQHRYLYXVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-8-3-4-9(15)10(7-8)18(16,17)6-2-5-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline?
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline has a molecular weight of 281.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline is sourced from PubChem (CID 115519811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).