N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine

C14H20FNO3S — CID 163718501

IUPACN-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CCOC)cc1
InChIInChI=1S/C14H20FNO3S/c1-16-13(10-15)14(19-3)11-4-6-12(7-5-11)20(17)9-8-18-2/h4-7,13-14H,1,8-10H2,2-3H3/t13-,14-,20?/m1/s1
InChIKeyKPLAZNINYJJAFX-SYVYAKSWSA-N
MW301.38 g/mol
LogP2.17
Rot. Bonds9

About N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine

N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine (PubChem CID 163718501) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine.

Molecular Properties

Compound NameN-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine
PubChem CID163718501
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC NameN-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CCOC)cc1
InChIInChI=1S/C14H20FNO3S/c1-16-13(10-15)14(19-3)11-4-6-12(7-5-11)20(17)9-8-18-2/h4-7,13-14H,1,8-10H2,2-3H3/t13-,14-,20?/m1/s1
InChIKeyKPLAZNINYJJAFX-SYVYAKSWSA-N
XLogP2.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 19012999
[5-(4-Methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 23374801
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
2-(Dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 54381966

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine?
The IUPAC name of N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine (CID 163718501) is N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine.
What is the SMILES notation for N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine?
The canonical SMILES for N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine is C=N[C@H](CF)[C@H](OC)c1ccc(S(=O)CCOC)cc1.
What is the InChIKey of N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine?
The InChIKey is KPLAZNINYJJAFX-SYVYAKSWSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-16-13(10-15)14(19-3)11-4-6-12(7-5-11)20(17)9-8-18-2/h4-7,13-14H,1,8-10H2,2-3H3/t13-,14-,20?/m1/s1.
What are the key properties of N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine?
N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine has a molecular weight of 301.38 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfinyl)phenyl]propan-2-yl]methanimine is sourced from PubChem (CID 163718501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).