4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane

C11H17F2NO3S — CID 145425755

IUPAC4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane
SMILESCC.CS(=O)(=O)Cc1cc(N)ccc1OC(F)F
InChIInChI=1S/C9H11F2NO3S.C2H6/c1-16(13,14)5-6-4-7(12)2-3-8(6)15-9(10)11;1-2/h2-4,9H,5,12H2,1H3;1-2H3
InChIKeyGFOKGAUSDSFAAA-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.44
Rot. Bonds4

About 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane

4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane (PubChem CID 145425755) has the molecular formula C11H17F2NO3S and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane
PubChem CID145425755
Molecular FormulaC11H17F2NO3S
Molecular Weight281.32 g/mol
Exact Mass281.09
IUPAC Name4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane
SMILESCC.CS(=O)(=O)Cc1cc(N)ccc1OC(F)F
InChIInChI=1S/C9H11F2NO3S.C2H6/c1-16(13,14)5-6-4-7(12)2-3-8(6)15-9(10)11;1-2/h2-4,9H,5,12H2,1H3;1-2H3
InChIKeyGFOKGAUSDSFAAA-UHFFFAOYSA-N
XLogP2.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(difluoromethoxy)benzaldehyde
CID 143711565
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
3-(butan-2-ylsulfonylmethyl)-4-ethoxyaniline
CID 43382318
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118824570
(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
CID 97035652
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
CID 107751673
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane?
The IUPAC name of 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane (CID 145425755) is 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane.
What is the SMILES notation for 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane?
The canonical SMILES for 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane is CC.CS(=O)(=O)Cc1cc(N)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane?
The InChIKey is GFOKGAUSDSFAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3S.C2H6/c1-16(13,14)5-6-4-7(12)2-3-8(6)15-9(10)11;1-2/h2-4,9H,5,12H2,1H3;1-2H3.
What are the key properties of 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane?
4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane has a molecular weight of 281.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-(methylsulfonylmethyl)aniline;ethane is sourced from PubChem (CID 145425755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).