3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline

C12H12F2N2OS — CID 106921698

IUPAC3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2C(F)F)oc1C
InChIInChI=1S/C12H12F2N2OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(15)5-9(10)11(13)14/h3-5,11H,15H2,1-2H3
InChIKeyDWFYSSNQRDNVJA-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.96
Rot. Bonds3

About 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline

3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline (PubChem CID 106921698) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
PubChem CID106921698
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2C(F)F)oc1C
InChIInChI=1S/C12H12F2N2OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(15)5-9(10)11(13)14/h3-5,11H,15H2,1-2H3
InChIKeyDWFYSSNQRDNVJA-UHFFFAOYSA-N
XLogP3.96
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9423614
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9422950
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380
4,5-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3-oxazole
CID 24621009
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 55664933
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 60972337
2-[(5-Methyl-1,3-oxazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 81952216
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 106921458
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921526
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921545
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921677
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoroaniline
CID 106921680

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline (CID 106921698) is 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(N)cc2C(F)F)oc1C.
What is the InChIKey of 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
The InChIKey is DWFYSSNQRDNVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(15)5-9(10)11(13)14/h3-5,11H,15H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline?
3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline has a molecular weight of 270.30 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 106921698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).