2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol

C15H15F2NO2S — CID 43673138

IUPAC2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(SC(F)F)cc2)c1O
InChIInChI=1S/C15H15F2NO2S/c1-20-13-4-2-3-10(14(13)19)9-18-11-5-7-12(8-6-11)21-15(16)17/h2-8,15,18-19H,9H2,1H3
InChIKeyMLUAYSVWEPSVSS-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.33
Rot. Bonds6

About 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol

2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol (PubChem CID 43673138) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
PubChem CID43673138
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(SC(F)F)cc2)c1O
InChIInChI=1S/C15H15F2NO2S/c1-20-13-4-2-3-10(14(13)19)9-18-11-5-7-12(8-6-11)21-15(16)17/h2-8,15,18-19H,9H2,1H3
InChIKeyMLUAYSVWEPSVSS-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-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
CID 104791450
2-methoxy-6-[(thiophen-3-ylamino)methyl]phenol
CID 66351207
2-[[[6-(dimethylamino)-3-pyridinyl]amino]methyl]-6-methoxyphenol
CID 43690589
4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
CID 78997334
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
4-(difluoromethylsulfanyl)-N-[(2,4-difluorophenyl)methyl]aniline
CID 43673053
2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6950881
2-(3-hydroxy-2-phenylsulfanylpropyl)-6-methoxyphenol
CID 14468411
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol (CID 43673138) is 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol is COc1cccc(CNc2ccc(SC(F)F)cc2)c1O.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
The InChIKey is MLUAYSVWEPSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-20-13-4-2-3-10(14(13)19)9-18-11-5-7-12(8-6-11)21-15(16)17/h2-8,15,18-19H,9H2,1H3.
What are the key properties of 2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol?
2-[[4-(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-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol is sourced from PubChem (CID 43673138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).