4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline

C12H12F3N3OS — CID 63595987

IUPAC4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline
SMILESCc1cc(Sc2cc(OC(F)F)c(F)cc2N)n(C)n1
InChIInChI=1S/C12H12F3N3OS/c1-6-3-11(18(2)17-6)20-10-5-9(19-12(14)15)7(13)4-8(10)16/h3-5,12H,16H2,1-2H3
InChIKeyLHWWMPDRVHTSQZ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.20
Rot. Bonds4

About 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline

4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline (PubChem CID 63595987) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline
PubChem CID63595987
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline
SMILESCc1cc(Sc2cc(OC(F)F)c(F)cc2N)n(C)n1
InChIInChI=1S/C12H12F3N3OS/c1-6-3-11(18(2)17-6)20-10-5-9(19-12(14)15)7(13)4-8(10)16/h3-5,12H,16H2,1-2H3
InChIKeyLHWWMPDRVHTSQZ-UHFFFAOYSA-N
XLogP3.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.20
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-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline (CID 63595987) is 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline is Cc1cc(Sc2cc(OC(F)F)c(F)cc2N)n(C)n1.
What is the InChIKey of 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline?
The InChIKey is LHWWMPDRVHTSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-6-3-11(18(2)17-6)20-10-5-9(19-12(14)15)7(13)4-8(10)16/h3-5,12H,16H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline?
4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline has a molecular weight of 303.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline is sourced from PubChem (CID 63595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).