2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol

C9H11F2NOS — CID 130060574

IUPAC2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(N)C(F)F)c1
InChIInChI=1S/C9H11F2NOS/c1-14-5-2-3-7(13)6(4-5)8(12)9(10)11/h2-4,8-9,13H,12H2,1H3
InChIKeyOFZMGIPSCVCJAZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.38
Rot. Bonds3

About 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol

2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol (PubChem CID 130060574) has the molecular formula C9H11F2NOS and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
PubChem CID130060574
Molecular FormulaC9H11F2NOS
Molecular Weight219.26 g/mol
Exact Mass219.05
IUPAC Name2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(N)C(F)F)c1
InChIInChI=1S/C9H11F2NOS/c1-14-5-2-3-7(13)6(4-5)8(12)9(10)11/h2-4,8-9,13H,12H2,1H3
InChIKeyOFZMGIPSCVCJAZ-UHFFFAOYSA-N
XLogP2.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2-difluoroethyl]-4-methylsulfanylphenol
CID 130875447
2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol
CID 131106173
2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
CID 130059847
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
2-[(1R)-1-(methylamino)ethyl]-4-methylsulfanylphenol
CID 130639898
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-(1,2-diaminobutyl)-4-fluorophenol
CID 130898716
1-fluoro-4-methylsulfanyl-2-propan-2-ylbenzene
CID 164811423
ethane;2-hydroxy-5-methylsulfanylbenzoic acid
CID 142393561
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255563
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol?
The IUPAC name of 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol (CID 130060574) is 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol.
What is the SMILES notation for 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol?
The canonical SMILES for 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol is CSc1ccc(O)c(C(N)C(F)F)c1.
What is the InChIKey of 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol?
The InChIKey is OFZMGIPSCVCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NOS/c1-14-5-2-3-7(13)6(4-5)8(12)9(10)11/h2-4,8-9,13H,12H2,1H3.
What are the key properties of 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol?
2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol has a molecular weight of 219.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol is sourced from PubChem (CID 130060574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).