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

C13H17F2NO3S — CID 43534178

IUPAC4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCO1
InChIInChI=1S/C13H17F2NO3S/c1-9(12-3-2-8-19-12)16-10-4-6-11(7-5-10)20(17,18)13(14)15/h4-7,9,12-13,16H,2-3,8H2,1H3
InChIKeyIDSOFSUUKGFZRT-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.66
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline

4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline (PubChem CID 43534178) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
PubChem CID43534178
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCO1
InChIInChI=1S/C13H17F2NO3S/c1-9(12-3-2-8-19-12)16-10-4-6-11(7-5-10)20(17,18)13(14)15/h4-7,9,12-13,16H,2-3,8H2,1H3
InChIKeyIDSOFSUUKGFZRT-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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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline (CID 43534178) is 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCO1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
The InChIKey is IDSOFSUUKGFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(12-3-2-8-19-12)16-10-4-6-11(7-5-10)20(17,18)13(14)15/h4-7,9,12-13,16H,2-3,8H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline?
4-(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 4-(difluoromethylsulfonyl)-N-[1-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 43534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).