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

C13H14F2N2O3S — CID 103894474

IUPAC4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(S(=O)(=O)C(F)F)cc2)oc1C
InChIInChI=1S/C13H14F2N2O3S/c1-8-9(2)20-12(17-8)7-16-10-3-5-11(6-4-10)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyFABVJYHMTIMNQJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.90
Rot. Bonds5

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

4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 103894474) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID103894474
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(CNc2ccc(S(=O)(=O)C(F)F)cc2)oc1C
InChIInChI=1S/C13H14F2N2O3S/c1-8-9(2)20-12(17-8)7-16-10-3-5-11(6-4-10)21(18,19)13(14)15/h3-6,13,16H,7H2,1-2H3
InChIKeyFABVJYHMTIMNQJ-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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Related Compounds

4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 60972696
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114180477
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoroaniline
CID 54882181
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 63179959
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
CID 54955535
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 54884844
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine
CID 79529335

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (CID 103894474) is 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is Cc1nc(CNc2ccc(S(=O)(=O)C(F)F)cc2)oc1C.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is FABVJYHMTIMNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-8-9(2)20-12(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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 103894474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).