(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine

C17H17ClFNS — CID 139888893

IUPAC(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine
SMILESCC1CNCC/C1=C\c1ccc(F)cc1-c1cc(Cl)cs1
InChIInChI=1S/C17H17ClFNS/c1-11-9-20-5-4-12(11)6-13-2-3-15(19)8-16(13)17-7-14(18)10-21-17/h2-3,6-8,10-11,20H,4-5,9H2,1H3/b12-6+
InChIKeyGIQWYQFTSRZOHO-WUXMJOGZSA-N
MW321.85 g/mol
LogP5.22
Rot. Bonds2

About (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine

(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine (PubChem CID 139888893) has the molecular formula C17H17ClFNS and a molecular weight of 321.85 g/mol. Its IUPAC name is (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine.

Molecular Properties

Compound Name(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine
PubChem CID139888893
Molecular FormulaC17H17ClFNS
Molecular Weight321.85 g/mol
Exact Mass321.08
IUPAC Name(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine
SMILESCC1CNCC/C1=C\c1ccc(F)cc1-c1cc(Cl)cs1
InChIInChI=1S/C17H17ClFNS/c1-11-9-20-5-4-12(11)6-13-2-3-15(19)8-16(13)17-7-14(18)10-21-17/h2-3,6-8,10-11,20H,4-5,9H2,1H3/b12-6+
InChIKeyGIQWYQFTSRZOHO-WUXMJOGZSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.85
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine?
The IUPAC name of (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine (CID 139888893) is (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine.
What is the SMILES notation for (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine?
The canonical SMILES for (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine is CC1CNCC/C1=C\c1ccc(F)cc1-c1cc(Cl)cs1.
What is the InChIKey of (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine?
The InChIKey is GIQWYQFTSRZOHO-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H17ClFNS/c1-11-9-20-5-4-12(11)6-13-2-3-15(19)8-16(13)17-7-14(18)10-21-17/h2-3,6-8,10-11,20H,4-5,9H2,1H3/b12-6+.
What are the key properties of (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine?
(4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine has a molecular weight of 321.85 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(4-chlorothiophen-2-yl)-4-fluorophenyl]methylidene]-3-methylpiperidine is sourced from PubChem (CID 139888893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).