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

C16H17ClFNOS — CID 114863981

IUPACN-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1ccccc1F
InChIInChI=1S/C16H17ClFNOS/c1-20-9-8-19-11-12-6-7-13(17)10-16(12)21-15-5-3-2-4-14(15)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyGOSZUYHEGGFXAF-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.37
Rot. Bonds7

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

N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 114863981) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID114863981
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC NameN-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1ccccc1F
InChIInChI=1S/C16H17ClFNOS/c1-20-9-8-19-11-12-6-7-13(17)10-16(12)21-15-5-3-2-4-14(15)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyGOSZUYHEGGFXAF-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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Related Compounds

N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 114863981) is N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1Sc1ccccc1F.
What is the InChIKey of N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is GOSZUYHEGGFXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c1-20-9-8-19-11-12-6-7-13(17)10-16(12)21-15-5-3-2-4-14(15)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[4-chloro-2-(2-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-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114863981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).