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

C12H12F2N2O3S — CID 75515224

IUPAC4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1cnc(CNc2ccc(S(=O)(=O)C(F)F)cc2)o1
InChIInChI=1S/C12H12F2N2O3S/c1-8-6-16-11(19-8)7-15-9-2-4-10(5-3-9)20(17,18)12(13)14/h2-6,12,15H,7H2,1H3
InChIKeyHHGDNFJUZXTODO-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.59
Rot. Bonds5

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

4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 75515224) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID75515224
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1cnc(CNc2ccc(S(=O)(=O)C(F)F)cc2)o1
InChIInChI=1S/C12H12F2N2O3S/c1-8-6-16-11(19-8)7-15-9-2-4-10(5-3-9)20(17,18)12(13)14/h2-6,12,15H,7H2,1H3
InChIKeyHHGDNFJUZXTODO-UHFFFAOYSA-N
XLogP2.59
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline (CID 75515224) is 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline is Cc1cnc(CNc2ccc(S(=O)(=O)C(F)F)cc2)o1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is HHGDNFJUZXTODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-8-6-16-11(19-8)7-15-9-2-4-10(5-3-9)20(17,18)12(13)14/h2-6,12,15H,7H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline has a molecular weight of 302.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 75515224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).