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

C15H18F2N2S — CID 66412293

IUPAC4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H18F2N2S/c1-2-9-19-10-3-4-13(19)11-18-12-5-7-14(8-6-12)20-15(16)17/h3-8,10,15,18H,2,9,11H2,1H3
InChIKeyXEDIYNHAIZGXQB-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.82
Rot. Bonds7

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

4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 66412293) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID66412293
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H18F2N2S/c1-2-9-19-10-3-4-13(19)11-18-12-5-7-14(8-6-12)20-15(16)17/h3-8,10,15,18H,2,9,11H2,1H3
InChIKeyXEDIYNHAIZGXQB-UHFFFAOYSA-N
XLogP4.82
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 66412293) is 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is XEDIYNHAIZGXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-2-9-19-10-3-4-13(19)11-18-12-5-7-14(8-6-12)20-15(16)17/h3-8,10,15,18H,2,9,11H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 296.39 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 66412293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).