2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline

C24H19F6NS — CID 139073894

IUPAC2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2ccccc2N(C)C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H19F6NS/c1-14-17(13-19(32-14)15-9-5-4-6-10-15)21-20(16-11-7-8-12-18(16)31(2)3)22(25,26)24(29,30)23(21,27)28/h4-13H,1-3H3
InChIKeyMDHKBLTYPWGHGN-UHFFFAOYSA-N
MW467.48 g/mol
LogP7.62
Rot. Bonds4

About 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline

2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline (PubChem CID 139073894) has the molecular formula C24H19F6NS and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline
PubChem CID139073894
Molecular FormulaC24H19F6NS
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2ccccc2N(C)C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H19F6NS/c1-14-17(13-19(32-14)15-9-5-4-6-10-15)21-20(16-11-7-8-12-18(16)31(2)3)22(25,26)24(29,30)23(21,27)28/h4-13H,1-3H3
InChIKeyMDHKBLTYPWGHGN-UHFFFAOYSA-N
XLogP7.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline?
The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline (CID 139073894) is 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline is Cc1sc(-c2ccccc2)cc1C1=C(c2ccccc2N(C)C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline?
The InChIKey is MDHKBLTYPWGHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NS/c1-14-17(13-19(32-14)15-9-5-4-6-10-15)21-20(16-11-7-8-12-18(16)31(2)3)22(25,26)24(29,30)23(21,27)28/h4-13H,1-3H3.
What are the key properties of 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline?
2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline has a molecular weight of 467.48 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 139073894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).