(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine

C14H22FN — CID 142294943

IUPAC(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
SMILESC=C(C)/C=C(F)\C(=C/C)N1CCC[C@H](C)C1
InChIInChI=1S/C14H22FN/c1-5-14(13(15)9-11(2)3)16-8-6-7-12(4)10-16/h5,9,12H,2,6-8,10H2,1,3-4H3/b13-9+,14-5-/t12-/m0/s1
InChIKeyVIDGRAOROLLPOL-GEVQQRNASA-N
MW223.34 g/mol
LogP4.05
Rot. Bonds3

About (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine

(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine (PubChem CID 142294943) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
PubChem CID142294943
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
SMILESC=C(C)/C=C(F)\C(=C/C)N1CCC[C@H](C)C1
InChIInChI=1S/C14H22FN/c1-5-14(13(15)9-11(2)3)16-8-6-7-12(4)10-16/h5,9,12H,2,6-8,10H2,1,3-4H3/b13-9+,14-5-/t12-/m0/s1
InChIKeyVIDGRAOROLLPOL-GEVQQRNASA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine (CID 142294943) is (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine is C=C(C)/C=C(F)\C(=C/C)N1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine?
The InChIKey is VIDGRAOROLLPOL-GEVQQRNASA-N. The full InChI is InChI=1S/C14H22FN/c1-5-14(13(15)9-11(2)3)16-8-6-7-12(4)10-16/h5,9,12H,2,6-8,10H2,1,3-4H3/b13-9+,14-5-/t12-/m0/s1.
What are the key properties of (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine?
(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine has a molecular weight of 223.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine is sourced from PubChem (CID 142294943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).