N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine

C9H10F3NOS — CID 117346251

IUPACN-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine
SMILESCONCc1cc(F)c(SC)c(F)c1F
InChIInChI=1S/C9H10F3NOS/c1-14-13-4-5-3-6(10)9(15-2)8(12)7(5)11/h3,13H,4H2,1-2H3
InChIKeyCTQDTGLJJOZMJW-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.48
Rot. Bonds4

About N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine

N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine (PubChem CID 117346251) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine
PubChem CID117346251
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC NameN-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine
SMILESCONCc1cc(F)c(SC)c(F)c1F
InChIInChI=1S/C9H10F3NOS/c1-14-13-4-5-3-6(10)9(15-2)8(12)7(5)11/h3,13H,4H2,1-2H3
InChIKeyCTQDTGLJJOZMJW-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-N-methoxymethanamine
CID 117343938
1-(5-ethyl-2,3-difluorophenyl)-N-methoxymethanamine
CID 117289981
1-(4-chloro-3,5-difluoro-2-methoxyphenyl)-N-methoxymethanamine
CID 117347914
N-methoxy-1-(3,4,5-trifluorophenyl)methanamine
CID 82706221
1,2,3,5-tetrafluoro-4-methylsulfanylbenzene
CID 59336372
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
1-(3-bromo-2-fluoro-5-methylphenyl)-N-methoxymethanamine
CID 117372708
1-(3-bromo-2-fluoro-5-methoxyphenyl)-N-methoxymethanamine
CID 117414396
1-(3-bromo-5-fluoro-2,4-dimethoxyphenyl)-N-methoxymethanamine
CID 117474393
1-(2,3-difluoro-4-methoxyphenyl)-N-methoxymethanamine
CID 117291369
4-fluoro-2-[(methoxyamino)methyl]-5-methylbenzaldehyde
CID 117286732
2-[(methoxyamino)methyl]-5-methylsulfanylphenol
CID 117288786

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine?
The IUPAC name of N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine (CID 117346251) is N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine?
The canonical SMILES for N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine is CONCc1cc(F)c(SC)c(F)c1F.
What is the InChIKey of N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine?
The InChIKey is CTQDTGLJJOZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-14-13-4-5-3-6(10)9(15-2)8(12)7(5)11/h3,13H,4H2,1-2H3.
What are the key properties of N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine?
N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine has a molecular weight of 237.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-(2,3,5-trifluoro-4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 117346251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).