4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline

C13H12F3N3OS — CID 63595811

IUPAC4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline
SMILESCc1cc(C)nc(Sc2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C13H12F3N3OS/c1-6-3-7(2)19-13(18-6)21-11-5-10(20-12(15)16)8(14)4-9(11)17/h3-5,12H,17H2,1-2H3
InChIKeyAQWNAAHKGOPSNU-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.57
Rot. Bonds4

About 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline

4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline (PubChem CID 63595811) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline
PubChem CID63595811
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline
SMILESCc1cc(C)nc(Sc2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C13H12F3N3OS/c1-6-3-7(2)19-13(18-6)21-11-5-10(20-12(15)16)8(14)4-9(11)17/h3-5,12H,17H2,1-2H3
InChIKeyAQWNAAHKGOPSNU-UHFFFAOYSA-N
XLogP3.57
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline (CID 63595811) is 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline is Cc1cc(C)nc(Sc2cc(OC(F)F)c(F)cc2N)n1.
What is the InChIKey of 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline?
The InChIKey is AQWNAAHKGOPSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-6-3-7(2)19-13(18-6)21-11-5-10(20-12(15)16)8(14)4-9(11)17/h3-5,12H,17H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline?
4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline has a molecular weight of 315.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoroaniline is sourced from PubChem (CID 63595811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).