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

C13H14F2N2O3S — CID 43683895

IUPAC4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H14F2N2O3S/c1-8-12(9(2)20-17-8)7-16-10-3-5-11(6-4-10)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyPLBYIIGWKVZHHV-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.90
Rot. Bonds5

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

4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (PubChem CID 43683895) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
PubChem CID43683895
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
SMILESCc1noc(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H14F2N2O3S/c1-8-12(9(2)20-17-8)7-16-10-3-5-11(6-4-10)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyPLBYIIGWKVZHHV-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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline (CID 43683895) is 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is Cc1noc(C)c1CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
The InChIKey is PLBYIIGWKVZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-8-12(9(2)20-17-8)7-16-10-3-5-11(6-4-10)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline?
4-(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 4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline is sourced from PubChem (CID 43683895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).