1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine

C9H11F2NOS — CID 117312262

IUPAC1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine
SMILESCONCc1cccc(SC(F)F)c1
InChIInChI=1S/C9H11F2NOS/c1-13-12-6-7-3-2-4-8(5-7)14-9(10)11/h2-5,9,12H,6H2,1H3
InChIKeyJXQOTSAOEBVTKW-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.65
Rot. Bonds5

About 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine

1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine (PubChem CID 117312262) has the molecular formula C9H11F2NOS and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine
PubChem CID117312262
Molecular FormulaC9H11F2NOS
Molecular Weight219.26 g/mol
Exact Mass219.05
IUPAC Name1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine
SMILESCONCc1cccc(SC(F)F)c1
InChIInChI=1S/C9H11F2NOS/c1-13-12-6-7-3-2-4-8(5-7)14-9(10)11/h2-5,9,12H,6H2,1H3
InChIKeyJXQOTSAOEBVTKW-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
2-[3-(difluoromethylsulfanyl)phenyl]-N-methylethanamine
CID 117309692
O-[[3-(difluoromethylsulfanyl)phenyl]methyl]hydroxylamine
CID 117293314
2-[3-(difluoromethylsulfanyl)phenyl]acetic acid
CID 117310720
1-[3-[(methoxyamino)methyl]phenyl]propan-2-ol
CID 117107385
[3-(difluoromethylsulfanyl)phenyl]methanesulfonyl chloride
CID 117434501
1-[3-[(methoxyamino)methyl]phenyl]ethane-1,2-diol
CID 117287069
N-[[3-(1-methoxypropan-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66346745
1-[4-(difluoromethyl)phenyl]-N-methoxymethanamine
CID 82706582
1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine
CID 117419019
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-methoxy-1-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]methanamine
CID 117107418

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine (CID 117312262) is 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine is CONCc1cccc(SC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine?
The InChIKey is JXQOTSAOEBVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NOS/c1-13-12-6-7-3-2-4-8(5-7)14-9(10)11/h2-5,9,12H,6H2,1H3.
What are the key properties of 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine?
1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine has a molecular weight of 219.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)phenyl]-N-methoxymethanamine is sourced from PubChem (CID 117312262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).