N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

C16H17ClFNOS — CID 63804396

IUPACN-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1Sc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNOS/c1-20-10-9-19-11-14-15(17)3-2-4-16(14)21-13-7-5-12(18)6-8-13/h2-8,19H,9-11H2,1H3
InChIKeyBBTJNTALLMZJSH-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.37
Rot. Bonds7

About N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 63804396) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID63804396
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC NameN-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1Sc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNOS/c1-20-10-9-19-11-14-15(17)3-2-4-16(14)21-13-7-5-12(18)6-8-13/h2-8,19H,9-11H2,1H3
InChIKeyBBTJNTALLMZJSH-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 63804396) is N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1c(Cl)cccc1Sc1ccc(F)cc1.
What is the InChIKey of N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is BBTJNTALLMZJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c1-20-10-9-19-11-14-15(17)3-2-4-16(14)21-13-7-5-12(18)6-8-13/h2-8,19H,9-11H2,1H3.
What are the key properties of N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 325.84 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63804396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).