2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol

C15H15F2NO2S — CID 29271826

IUPAC2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccccc2SC(F)F)c1O
InChIInChI=1S/C15H15F2NO2S/c1-20-12-7-4-5-10(14(12)19)9-18-11-6-2-3-8-13(11)21-15(16)17/h2-8,15,18-19H,9H2,1H3
InChIKeyPCGMUXLAYCPLIX-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.33
Rot. Bonds6

About 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol

2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol (PubChem CID 29271826) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
PubChem CID29271826
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccccc2SC(F)F)c1O
InChIInChI=1S/C15H15F2NO2S/c1-20-12-7-4-5-10(14(12)19)9-18-11-6-2-3-8-13(11)21-15(16)17/h2-8,15,18-19H,9H2,1H3
InChIKeyPCGMUXLAYCPLIX-UHFFFAOYSA-N
XLogP4.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 43673138
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfanylaniline
CID 43683398
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
2-methoxy-6-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]phenol
CID 61375585
2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6950881
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382
2-[(2-chloro-5-methylanilino)methyl]-6-methoxyphenol
CID 103880785
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol (CID 29271826) is 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol is COc1cccc(CNc2ccccc2SC(F)F)c1O.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The InChIKey is PCGMUXLAYCPLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-20-12-7-4-5-10(14(12)19)9-18-11-6-2-3-8-13(11)21-15(16)17/h2-8,15,18-19H,9H2,1H3.
What are the key properties of 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol has a molecular weight of 311.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol is sourced from PubChem (CID 29271826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).