2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol

C14H13F2NOS — CID 79831774

IUPAC2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
SMILESCSc1cccc(NCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C14H13F2NOS/c1-19-11-4-2-3-10(7-11)17-8-9-5-12(15)14(18)13(16)6-9/h2-7,17-18H,8H2,1H3
InChIKeyFDVDUDGKHIJRCT-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.00
Rot. Bonds4

About 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol

2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol (PubChem CID 79831774) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
PubChem CID79831774
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
SMILESCSc1cccc(NCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C14H13F2NOS/c1-19-11-4-2-3-10(7-11)17-8-9-5-12(15)14(18)13(16)6-9/h2-7,17-18H,8H2,1H3
InChIKeyFDVDUDGKHIJRCT-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
CID 66399223
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
4-[[4-(dimethylamino)anilino]methyl]-2,6-difluorophenol
CID 79891482
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
2,6-difluoro-4-[(1H-indol-5-ylamino)methyl]phenol
CID 79886052
2,6-difluoro-4-[[4-(2-hydroxyethyl)anilino]methyl]phenol
CID 79891958

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol (CID 79831774) is 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol is CSc1cccc(NCc2cc(F)c(O)c(F)c2)c1.
What is the InChIKey of 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol?
The InChIKey is FDVDUDGKHIJRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-19-11-4-2-3-10(7-11)17-8-9-5-12(15)14(18)13(16)6-9/h2-7,17-18H,8H2,1H3.
What are the key properties of 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol?
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol has a molecular weight of 281.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol is sourced from PubChem (CID 79831774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).