3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine

C18H16F5NO2S — CID 10835109

IUPAC3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine
SMILESCOc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H16F5NO2S/c1-12-3-9-15(10-4-12)27(25)11-16(17(19,20)18(21,22)23)24-13-5-7-14(26-2)8-6-13/h3-10H,11H2,1-2H3/b24-16+/t27-/m1/s1
InChIKeyIIBSRLBRRQDYGA-HTCWZNLXSA-N
MW405.39 g/mol
LogP5.08
Rot. Bonds6

About 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine

3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine (PubChem CID 10835109) has the molecular formula C18H16F5NO2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine
PubChem CID10835109
Molecular FormulaC18H16F5NO2S
Molecular Weight405.39 g/mol
Exact Mass405.08
IUPAC Name3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine
SMILESCOc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H16F5NO2S/c1-12-3-9-15(10-4-12)27(25)11-16(17(19,20)18(21,22)23)24-13-5-7-14(26-2)8-6-13/h3-10H,11H2,1-2H3/b24-16+/t27-/m1/s1
InChIKeyIIBSRLBRRQDYGA-HTCWZNLXSA-N
XLogP5.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine
CID 10995905
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
CID 12654231
1,1-difluoro-3-(4-methylphenyl)sulfinyl-N-phenylpropan-2-imine
CID 100922150
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
1,1,1-trifluoro-N-(4-methoxyphenyl)hexan-2-imine
CID 102053586
5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine
CID 90221391
1,1,1-trifluoro-N-(4-methoxyphenyl)propan-2-imine
CID 14116536
propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate
CID 102328777
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
1-(113C)methoxy-4-methylbenzene
CID 166176950
hydroxy-[[(S)-(4-methoxyphenyl)sulfinyl]methoxy]-oxophosphanium
CID 175504485
1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfinylpropan-2-one
CID 64636130

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine?
The IUPAC name of 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine (CID 10835109) is 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine is COc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine?
The InChIKey is IIBSRLBRRQDYGA-HTCWZNLXSA-N. The full InChI is InChI=1S/C18H16F5NO2S/c1-12-3-9-15(10-4-12)27(25)11-16(17(19,20)18(21,22)23)24-13-5-7-14(26-2)8-6-13/h3-10H,11H2,1-2H3/b24-16+/t27-/m1/s1.
What are the key properties of 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine?
3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine has a molecular weight of 405.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-imine is sourced from PubChem (CID 10835109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).