2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline

C13H17F2NO3S — CID 43534177

IUPAC2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
SMILESCC(Nc1ccccc1S(=O)(=O)C(F)F)C1CCCO1
InChIInChI=1S/C13H17F2NO3S/c1-9(11-6-4-8-19-11)16-10-5-2-3-7-12(10)20(17,18)13(14)15/h2-3,5,7,9,11,13,16H,4,6,8H2,1H3
InChIKeyQMVMJDYGXGTVPJ-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.66
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline

2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline (PubChem CID 43534177) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
PubChem CID43534177
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
SMILESCC(Nc1ccccc1S(=O)(=O)C(F)F)C1CCCO1
InChIInChI=1S/C13H17F2NO3S/c1-9(11-6-4-8-19-11)16-10-5-2-3-7-12(10)20(17,18)13(14)15/h2-3,5,7,9,11,13,16H,4,6,8H2,1H3
InChIKeyQMVMJDYGXGTVPJ-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(methylsulfonyl)-N-(oxolan-2-ylmethyl)aniline
CID 45800913
2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
CID 51087479
2-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 53542676
3-Methylsulfonyl-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 53548366
2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
N-(4-methoxycyclohexyl)-4-(trifluoromethylsulfonyl)aniline
CID 146532141
2-(3-fluoro-2-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 22305344
2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline
CID 43179677
4-(difluoromethylsulfonyl)-N-(1-methoxypropan-2-yl)aniline
CID 43383563
2-(difluoromethylsulfonyl)-N-(1-methoxypropan-2-yl)aniline
CID 43383577
2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline
CID 43383583
2-(difluoromethylsulfanyl)-N-(2-ethoxyethyl)aniline
CID 43387905

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline (CID 43534177) is 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline is CC(Nc1ccccc1S(=O)(=O)C(F)F)C1CCCO1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The InChIKey is QMVMJDYGXGTVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(11-6-4-8-19-11)16-10-5-2-3-7-12(10)20(17,18)13(14)15/h2-3,5,7,9,11,13,16H,4,6,8H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline has a molecular weight of 305.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 43534177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).