2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline

C14H21F2NO3S — CID 43726769

IUPAC2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-7-5-6-8-12(11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyNYKMJARYRNSPTC-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.30
Rot. Bonds7

About 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline

2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43726769) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43726769
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-7-5-6-8-12(11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyNYKMJARYRNSPTC-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(Difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
CID 63963191
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 53521754
N-(dicyclopropylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 60754108
2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
2-Methyl-4-(3-methylsulfonylanilino)butan-2-ol
CID 75485071
N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline
CID 91636349
N-propan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 43427555
N-methyl-2-trifluoromethanesulfonylaniline
CID 43427589
5-fluoro-2-methylsulfonyl-N-(1-phenylethyl)aniline
CID 58707268
N-(3-fluoroprop-2-enyl)-2-methylsulfonylaniline
CID 123889979
N-(4-methoxycyclohexyl)-4-(trifluoromethylsulfonyl)aniline
CID 146532141

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43726769) is 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is NYKMJARYRNSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-7-5-6-8-12(11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline has a molecular weight of 321.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43726769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).