4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline

C13H17F2NO2S — CID 43683884

IUPAC4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1(C)CC1
InChIInChI=1S/C13H17F2NO2S/c1-9(13(2)7-8-13)16-10-3-5-11(6-4-10)19(17,18)12(14)15/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyZDPPDTFHLZCXBH-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.28
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline

4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline (PubChem CID 43683884) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline
PubChem CID43683884
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1(C)CC1
InChIInChI=1S/C13H17F2NO2S/c1-9(13(2)7-8-13)16-10-3-5-11(6-4-10)19(17,18)12(14)15/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyZDPPDTFHLZCXBH-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[4-(Difluoromethylsulfonyl)anilino]-2-methylbutan-2-ol
CID 63963191
2,5-difluoro-N-(2-methyl-2-methylsulfonylpropyl)aniline
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4-methanesulfonyl-N-methylaniline
CID 14971175
4-methylsulfonyl-N-octyl-N-(trifluoromethyl)aniline
CID 132585872
4-(phenylsulfonyl)-N-propylaniline
CID 1555859
{[4-(Diethylamino)phenyl]sulfonyl}trifluoromethane
CID 890760
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
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CID 4357021

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline (CID 43683884) is 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1(C)CC1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The InChIKey is ZDPPDTFHLZCXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-9(13(2)7-8-13)16-10-3-5-11(6-4-10)19(17,18)12(14)15/h3-6,9,12,16H,7-8H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline?
4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline has a molecular weight of 289.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[1-(1-methylcyclopropyl)ethyl]aniline is sourced from PubChem (CID 43683884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).