3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal

C16H18FNO — CID 87679938

IUPAC3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal
SMILESC=C[C@@H]1CCC[C@H](c2ccc(F)cc2)N1C=CC=O
InChIInChI=1S/C16H18FNO/c1-2-15-5-3-6-16(18(15)11-4-12-19)13-7-9-14(17)10-8-13/h2,4,7-12,15-16H,1,3,5-6H2/t15-,16-/m1/s1
InChIKeyNKOSOBFCWVNWMN-HZPDHXFCSA-N
MW259.32 g/mol
LogP3.62
Rot. Bonds4

About 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal

3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal (PubChem CID 87679938) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal
PubChem CID87679938
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal
SMILESC=C[C@@H]1CCC[C@H](c2ccc(F)cc2)N1C=CC=O
InChIInChI=1S/C16H18FNO/c1-2-15-5-3-6-16(18(15)11-4-12-19)13-7-9-14(17)10-8-13/h2,4,7-12,15-16H,1,3,5-6H2/t15-,16-/m1/s1
InChIKeyNKOSOBFCWVNWMN-HZPDHXFCSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal?
The IUPAC name of 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal (CID 87679938) is 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal.
What is the SMILES notation for 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal?
The canonical SMILES for 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal is C=C[C@@H]1CCC[C@H](c2ccc(F)cc2)N1C=CC=O.
What is the InChIKey of 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal?
The InChIKey is NKOSOBFCWVNWMN-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18FNO/c1-2-15-5-3-6-16(18(15)11-4-12-19)13-7-9-14(17)10-8-13/h2,4,7-12,15-16H,1,3,5-6H2/t15-,16-/m1/s1.
What are the key properties of 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal?
3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal has a molecular weight of 259.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2-ethenyl-6-(4-fluorophenyl)piperidin-1-yl]prop-2-enal is sourced from PubChem (CID 87679938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).