4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline

C9H8F5NO2S — CID 43383566

IUPAC4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESO=S(=O)(c1ccc(NCC(F)(F)F)cc1)C(F)F
InChIInChI=1S/C9H8F5NO2S/c10-8(11)18(16,17)7-3-1-6(2-4-7)15-5-9(12,13)14/h1-4,8,15H,5H2
InChIKeyNJDYJYXVAXFQEN-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.66
Rot. Bonds4

About 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline

4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 43383566) has the molecular formula C9H8F5NO2S and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
PubChem CID43383566
Molecular FormulaC9H8F5NO2S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
SMILESO=S(=O)(c1ccc(NCC(F)(F)F)cc1)C(F)F
InChIInChI=1S/C9H8F5NO2S/c10-8(11)18(16,17)7-3-1-6(2-4-7)15-5-9(12,13)14/h1-4,8,15H,5H2
InChIKeyNJDYJYXVAXFQEN-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
N-methyl-4-(2,2,2-trifluoroethylamino)benzenesulfonamide
CID 43453835
3-[[4-(difluoromethylsulfonyl)anilino]methyl]-3-ethylpentan-1-ol
CID 111515879
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline (CID 43383566) is 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline is O=S(=O)(c1ccc(NCC(F)(F)F)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NJDYJYXVAXFQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO2S/c10-8(11)18(16,17)7-3-1-6(2-4-7)15-5-9(12,13)14/h1-4,8,15H,5H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline?
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 289.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 43383566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).