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

C14H21F2NO3S — CID 43683852

IUPAC4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-5-7-12(8-6-11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyGKCJOFUZKCPHGS-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.30
Rot. Bonds7

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

4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43683852) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43683852
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-5-7-12(8-6-11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyGKCJOFUZKCPHGS-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

4-methanesulfonyl-N-(propan-2-yl)aniline
CID 28453403
N-ethyl-2-fluoro-4-methanesulfonylaniline
CID 91476749
N-methyl-4-trifluoromethanesulfonylaniline
CID 43427590
1-[4-(Difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
CID 63963191
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
CID 3286265
2,2,6,6-tetramethyl-N-[4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 51133179
N-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethylsulfonyl)aniline
CID 53517316
4-(difluoromethylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)aniline
CID 61024980
2,3-Dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 75484588
2-Methyl-4-(3-methylsulfonylanilino)butan-2-ol
CID 75485071
2,2-difluoro-N'-(2-fluoro-4-methylsulfonylphenyl)propane-1,3-diamine
CID 121665016
4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
CID 126799474

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43683852) is 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is GKCJOFUZKCPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-10(9-14(2,3)20-4)17-11-5-7-12(8-6-11)21(18,19)13(15)16/h5-8,10,13,17H,9H2,1-4H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
4-(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 4-(difluoromethylsulfonyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43683852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).