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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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).