N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

C13H20FNOS — CID 63807890

IUPACN-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SC(C)C)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-10(2)17-13-5-4-11(8-12(13)14)9-15-6-7-16-3/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyRXLOAIUYYLRTHN-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.06
Rot. Bonds7

About N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (PubChem CID 63807890) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
PubChem CID63807890
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC NameN-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SC(C)C)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-10(2)17-13-5-4-11(8-12(13)14)9-15-6-7-16-3/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyRXLOAIUYYLRTHN-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.06
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-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060724
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136
N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107689137
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761884
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (CID 63807890) is N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is COCCNCc1ccc(SC(C)C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is RXLOAIUYYLRTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)17-13-5-4-11(8-12(13)14)9-15-6-7-16-3/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 257.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63807890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).