4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine

C24H28FNS — CID 11596075

IUPAC4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine
SMILESCC(C)c1ccc2c(c1)C(=C1CCN(C)CC1)C(C)(c1ccccc1F)S2
InChIInChI=1S/C24H28FNS/c1-16(2)18-9-10-22-19(15-18)23(17-11-13-26(4)14-12-17)24(3,27-22)20-7-5-6-8-21(20)25/h5-10,15-16H,11-14H2,1-4H3
InChIKeyAFXOIXNTQWDMBB-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.45
Rot. Bonds2

About 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine

4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine (PubChem CID 11596075) has the molecular formula C24H28FNS and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine
PubChem CID11596075
Molecular FormulaC24H28FNS
Molecular Weight381.56 g/mol
Exact Mass381.19
IUPAC Name4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine
SMILESCC(C)c1ccc2c(c1)C(=C1CCN(C)CC1)C(C)(c1ccccc1F)S2
InChIInChI=1S/C24H28FNS/c1-16(2)18-9-10-22-19(15-18)23(17-11-13-26(4)14-12-17)24(3,27-22)20-7-5-6-8-21(20)25/h5-10,15-16H,11-14H2,1-4H3
InChIKeyAFXOIXNTQWDMBB-UHFFFAOYSA-N
XLogP6.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The IUPAC name of 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine (CID 11596075) is 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine.
What is the SMILES notation for 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The canonical SMILES for 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine is CC(C)c1ccc2c(c1)C(=C1CCN(C)CC1)C(C)(c1ccccc1F)S2.
What is the InChIKey of 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
The InChIKey is AFXOIXNTQWDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNS/c1-16(2)18-9-10-22-19(15-18)23(17-11-13-26(4)14-12-17)24(3,27-22)20-7-5-6-8-21(20)25/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine?
4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine has a molecular weight of 381.56 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)-2-methyl-5-propan-2-yl-1-benzothiophen-3-ylidene]-1-methylpiperidine is sourced from PubChem (CID 11596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).