[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine

C30H26F6N2S2 — CID 151297106

About [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine

[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine (PubChem CID 151297106) has the molecular formula C30H26F6N2S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
• PubChem CID: 151297106
• Molecular Formula: C30H26F6N2S2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.14
• IUPAC Name: [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
• SMILES: Cc1sc(-c2ccc(CN)cc2)cc1C1=C(c2c(C)sc(-c3ccc(CN)cc3)c2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C30H26F6N2S2/c1-15-24(17(3)40-27(15)21-10-6-19(14-38)7-11-21)26-25(28(31,32)30(35,36)29(26,33)34)22-12-23(39-16(22)2)20-8-4-18(13-37)5-9-20/h4-12H,13-14,37-38H2,1-3H3
• InChIKey: OBQGZSYCPMXNTN-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The IUPAC name of [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine (CID 151297106) is [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine.

What is the SMILES notation for [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The canonical SMILES for [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine is Cc1sc(-c2ccc(CN)cc2)cc1C1=C(c2c(C)sc(-c3ccc(CN)cc3)c2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The InChIKey is OBQGZSYCPMXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2S2/c1-15-24(17(3)40-27(15)21-10-6-19(14-38)7-11-21)26-25(28(31,32)30(35,36)29(26,33)34)22-12-23(39-16(22)2)20-8-4-18(13-37)5-9-20/h4-12H,13-14,37-38H2,1-3H3.

What are the key properties of [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine has a molecular weight of 592.67 g/mol, XLogP of 8.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine is sourced from PubChem (CID 151297106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).