4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline

C12H17F2NO3S — CID 104576936

IUPAC4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)18-8-7-15-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyBONDTTUUJFJCCH-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.52
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline

4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 104576936) has the molecular formula C12H17F2NO3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
PubChem CID104576936
Molecular FormulaC12H17F2NO3S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)18-8-7-15-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyBONDTTUUJFJCCH-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
CID 113250557
N-methyl-4-(2-propan-2-yloxyethylamino)benzenesulfonamide
CID 104762386
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
4-iodo-N-(2-propan-2-yloxyethyl)aniline
CID 60679190
4-chloro-N-(2-propan-2-yloxyethyl)aniline
CID 60678961
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
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
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline (CID 104576936) is 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline is CC(C)OCCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is BONDTTUUJFJCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-9(2)18-8-7-15-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline?
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 293.34 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 104576936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).