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

C23H16F15NO2S — CID 10995905

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine
SMILESCOc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H16F15NO2S/c1-12-3-9-15(10-4-12)42(40)11-16(39-13-5-7-14(41-2)8-6-13)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h3-10H,11H2,1-2H3/b39-16+/t42-/m1/s1
InChIKeyUKKBUSURHHNHTH-HZPRSMCXSA-N
MW655.42 g/mol
LogP8.26
Rot. Bonds11

About 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

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 (PubChem CID 10995905) has the molecular formula C23H16F15NO2S and a molecular weight of 655.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine
PubChem CID10995905
Molecular FormulaC23H16F15NO2S
Molecular Weight655.42 g/mol
Exact Mass655.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine
SMILESCOc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H16F15NO2S/c1-12-3-9-15(10-4-12)42(40)11-16(39-13-5-7-14(41-2)8-6-13)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h3-10H,11H2,1-2H3/b39-16+/t42-/m1/s1
InChIKeyUKKBUSURHHNHTH-HZPRSMCXSA-N
XLogP8.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.42
LogP ≤ 58.26
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-N-(4-methoxyphenyl)-1-[(R)-(4-methylphenyl)sulfinyl]nonan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/N=C(\C[S@@](=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is UKKBUSURHHNHTH-HZPRSMCXSA-N. The full InChI is InChI=1S/C23H16F15NO2S/c1-12-3-9-15(10-4-12)42(40)11-16(39-13-5-7-14(41-2)8-6-13)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h3-10H,11H2,1-2H3/b39-16+/t42-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.42 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10995905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).