2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline

C13H14F2N2O3S — CID 43726812

IUPAC2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H14F2N2O3S/c1-8-10(9(2)20-17-8)7-16-11-5-3-4-6-12(11)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyYIQVOTDUQNCVKJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.90
Rot. Bonds5

About 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline

2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (PubChem CID 43726812) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
PubChem CID43726812
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H14F2N2O3S/c1-8-10(9(2)20-17-8)7-16-11-5-3-4-6-12(11)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyYIQVOTDUQNCVKJ-UHFFFAOYSA-N
XLogP2.90
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 8934103
CID 8934103
CID 1471877
CID 1471877
CID 10017402
CID 10017402
CID 1247116
CID 1247116
CID 121414136
CID 121414136
CID 10470588
CID 10470588
CID 25162476
CID 25162476
CID 34065934
CID 34065934
CID 1471886
CID 1471886
CID 34074774
CID 34074774
CID 37569197
CID 37569197
CID 71896342
CID 71896342

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (CID 43726812) is 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is Cc1noc(C)c1CNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The InChIKey is YIQVOTDUQNCVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-8-10(9(2)20-17-8)7-16-11-5-3-4-6-12(11)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline has a molecular weight of 316.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is sourced from PubChem (CID 43726812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).