2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline

C12H13F2NO2S — CID 106231311

IUPAC2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H13F2NO2S/c1-3-9(4-2)15-10-7-5-6-8-11(10)18(16,17)12(13)14/h1,5-9,12,15H,4H2,2H3
InChIKeySCBKEQFKCDMXKF-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.51
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline

2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline (PubChem CID 106231311) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
PubChem CID106231311
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H13F2NO2S/c1-3-9(4-2)15-10-7-5-6-8-11(10)18(16,17)12(13)14/h1,5-9,12,15H,4H2,2H3
InChIKeySCBKEQFKCDMXKF-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline (CID 106231311) is 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline?
The InChIKey is SCBKEQFKCDMXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-3-9(4-2)15-10-7-5-6-8-11(10)18(16,17)12(13)14/h1,5-9,12,15H,4H2,2H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline?
2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline has a molecular weight of 273.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline is sourced from PubChem (CID 106231311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).