2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline

C12H13F2N3S — CID 28600332

IUPAC2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC(F)F)cn1
InChIInChI=1S/C12H13F2N3S/c1-17-8-9(7-16-17)6-15-10-4-2-3-5-11(10)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3
InChIKeyOUXNYHMOOCDPAN-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.35
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline

2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 28600332) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID28600332
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC(F)F)cn1
InChIInChI=1S/C12H13F2N3S/c1-17-8-9(7-16-17)6-15-10-4-2-3-5-11(10)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3
InChIKeyOUXNYHMOOCDPAN-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 28600332) is 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CNc2ccccc2SC(F)F)cn1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is OUXNYHMOOCDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-17-8-9(7-16-17)6-15-10-4-2-3-5-11(10)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 269.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 28600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).