1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine

C9H11ClFNOS — CID 117343938

IUPAC1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine
SMILESCONCc1cc(F)c(SC)c(Cl)c1
InChIInChI=1S/C9H11ClFNOS/c1-13-12-5-6-3-7(10)9(14-2)8(11)4-6/h3-4,12H,5H2,1-2H3
InChIKeyOIOGGVALRLYMTR-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine

1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine (PubChem CID 117343938) has the molecular formula C9H11ClFNOS and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine
PubChem CID117343938
Molecular FormulaC9H11ClFNOS
Molecular Weight235.71 g/mol
Exact Mass235.02
IUPAC Name1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine
SMILESCONCc1cc(F)c(SC)c(Cl)c1
InChIInChI=1S/C9H11ClFNOS/c1-13-12-5-6-3-7(10)9(14-2)8(11)4-6/h3-4,12H,5H2,1-2H3
InChIKeyOIOGGVALRLYMTR-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.85
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-methoxy-1-(3,4,5-trifluorophenyl)methanamine
CID 82706221
2,6-difluoro-4-[(methoxyamino)methyl]phenol
CID 82707251
N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine
CID 117346251
1-(3-bromo-4,5-difluorophenyl)-N-methoxymethanamine
CID 117383021
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832
1-(3-chloro-4-ethyl-5-methoxyphenyl)-N-methoxymethanamine
CID 117331660
3-chloro-5-fluoro-4-methylsulfanylphenol
CID 84664407
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
1-(3-ethyl-5-fluorophenyl)-N-methoxymethanamine
CID 117279572
1-(3,5-dimethylphenyl)-N-methoxymethanamine
CID 60702400
1-(5-bromo-2-chloro-4-fluorophenyl)-N-methoxymethanamine
CID 117424940
N-[[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]methyl]hydroxylamine
CID 117313592

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine (CID 117343938) is 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine is CONCc1cc(F)c(SC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine?
The InChIKey is OIOGGVALRLYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNOS/c1-13-12-5-6-3-7(10)9(14-2)8(11)4-6/h3-4,12H,5H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine?
1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine has a molecular weight of 235.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117343938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).