4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline

C12H17F2NO2S — CID 43683861

IUPAC4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO2S/c1-3-9(2)8-15-10-4-6-11(7-5-10)18(16,17)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyKJHARXWHBTXPQN-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.14
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline

4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline (PubChem CID 43683861) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
PubChem CID43683861
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
SMILESCCC(C)CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO2S/c1-3-9(2)8-15-10-4-6-11(7-5-10)18(16,17)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyKJHARXWHBTXPQN-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-(2-methylbutylamino)benzenesulfonamide
CID 43744675
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
2-N-cyclopropyl-1-N-[4-(difluoromethylsulfonyl)phenyl]-2-N-methylpropane-1,2-diamine
CID 103894507
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-5-methylhexan-1-ol
CID 111515648
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-[(1-methylcyclopentyl)methyl]aniline
CID 63821978
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline (CID 43683861) is 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline is CCC(C)CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline?
The InChIKey is KJHARXWHBTXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-3-9(2)8-15-10-4-6-11(7-5-10)18(16,17)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline?
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline has a molecular weight of 277.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline is sourced from PubChem (CID 43683861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).