1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine

C33H28F6N2S2 — CID 15505562

IUPAC1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine
SMILESCc1sc(/C=N/[C@H](C)c2ccccc2)cc1C1=C(c2cc(/C=N/[C@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H28F6N2S2/c1-19(23-11-7-5-8-12-23)40-17-25-15-27(21(3)42-25)29-30(32(36,37)33(38,39)31(29,34)35)28-16-26(43-22(28)4)18-41-20(2)24-13-9-6-10-14-24/h5-20H,1-4H3/b40-17+,41-18+/t19-,20-/m1/s1
InChIKeyZHBUGJJDASBGDS-UKDLYMCXSA-N
MW630.72 g/mol
LogP10.62
Rot. Bonds8

About 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine

1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine (PubChem CID 15505562) has the molecular formula C33H28F6N2S2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine
PubChem CID15505562
Molecular FormulaC33H28F6N2S2
Molecular Weight630.72 g/mol
Exact Mass630.16
IUPAC Name1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine
SMILESCc1sc(/C=N/[C@H](C)c2ccccc2)cc1C1=C(c2cc(/C=N/[C@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H28F6N2S2/c1-19(23-11-7-5-8-12-23)40-17-25-15-27(21(3)42-25)29-30(32(36,37)33(38,39)31(29,34)35)28-16-26(43-22(28)4)18-41-20(2)24-13-9-6-10-14-24/h5-20H,1-4H3/b40-17+,41-18+/t19-,20-/m1/s1
InChIKeyZHBUGJJDASBGDS-UKDLYMCXSA-N
XLogP10.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine?
The IUPAC name of 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine (CID 15505562) is 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine?
The canonical SMILES for 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine is Cc1sc(/C=N/[C@H](C)c2ccccc2)cc1C1=C(c2cc(/C=N/[C@H](C)c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine?
The InChIKey is ZHBUGJJDASBGDS-UKDLYMCXSA-N. The full InChI is InChI=1S/C33H28F6N2S2/c1-19(23-11-7-5-8-12-23)40-17-25-15-27(21(3)42-25)29-30(32(36,37)33(38,39)31(29,34)35)28-16-26(43-22(28)4)18-41-20(2)24-13-9-6-10-14-24/h5-20H,1-4H3/b40-17+,41-18+/t19-,20-/m1/s1.
What are the key properties of 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine?
1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine has a molecular weight of 630.72 g/mol, XLogP of 10.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[[(1R)-1-phenylethyl]iminomethyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-[(1R)-1-phenylethyl]methanimine is sourced from PubChem (CID 15505562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).