4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline

C12H11F2N3O2S — CID 106832775

IUPAC4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccnn2)cc1)C(F)F
InChIInChI=1S/C12H11F2N3O2S/c13-12(14)20(18,19)11-5-3-9(4-6-11)15-8-10-2-1-7-16-17-10/h1-7,12,15H,8H2
InChIKeyUQVKPQNUQVPINI-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.09
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 106832775) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline
PubChem CID106832775
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccnn2)cc1)C(F)F
InChIInChI=1S/C12H11F2N3O2S/c13-12(14)20(18,19)11-5-3-9(4-6-11)15-8-10-2-1-7-16-17-10/h1-7,12,15H,8H2
InChIKeyUQVKPQNUQVPINI-UHFFFAOYSA-N
XLogP2.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethylsulfonyl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43683901
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884844
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
5-[[4-(difluoromethylsulfonyl)anilino]methyl]-N,N-dimethylpyridin-2-amine
CID 47053671
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 103894474
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
CID 133278049

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline (CID 106832775) is 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline is O=S(=O)(c1ccc(NCc2cccnn2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is UQVKPQNUQVPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c13-12(14)20(18,19)11-5-3-9(4-6-11)15-8-10-2-1-7-16-17-10/h1-7,12,15H,8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 299.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 106832775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).