N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline

C11H11F2NO2S — CID 114382952

IUPACN-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
SMILESC#CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H11F2NO2S/c1-3-8(2)14-9-4-6-10(7-5-9)17(15,16)11(12)13/h1,4-8,11,14H,2H3
InChIKeyRUQIGHGJMUKESV-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.12
Rot. Bonds4

About N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline

N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline (PubChem CID 114382952) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
PubChem CID114382952
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC NameN-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
SMILESC#CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H11F2NO2S/c1-3-8(2)14-9-4-6-10(7-5-9)17(15,16)11(12)13/h1,4-8,11,14H,2H3
InChIKeyRUQIGHGJMUKESV-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
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4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
CID 43683888
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 43781120
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43683889
4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 103894690
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
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CID 63203702

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline (CID 114382952) is N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline is C#CC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline?
The InChIKey is RUQIGHGJMUKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c1-3-8(2)14-9-4-6-10(7-5-9)17(15,16)11(12)13/h1,4-8,11,14H,2H3.
What are the key properties of N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline?
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline has a molecular weight of 259.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 114382952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).