1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine

C20H25F2NO — CID 11551716

IUPAC1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
SMILESCOc1ccc(F)cc1C1(F)CCN(C[C@H]2CC3C=CC2C3)CC1
InChIInChI=1S/C20H25F2NO/c1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16H,6-11,13H2,1H3/t14?,15?,16-/m1/s1
InChIKeyYFPDPEKHORBAFC-UYSNPLJNSA-N
MW333.42 g/mol
LogP4.31
Rot. Bonds4

About 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine

1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine (PubChem CID 11551716) has the molecular formula C20H25F2NO and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
PubChem CID11551716
Molecular FormulaC20H25F2NO
Molecular Weight333.42 g/mol
Exact Mass333.19
IUPAC Name1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
SMILESCOc1ccc(F)cc1C1(F)CCN(C[C@H]2CC3C=CC2C3)CC1
InChIInChI=1S/C20H25F2NO/c1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16H,6-11,13H2,1H3/t14?,15?,16-/m1/s1
InChIKeyYFPDPEKHORBAFC-UYSNPLJNSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The IUPAC name of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine (CID 11551716) is 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine is COc1ccc(F)cc1C1(F)CCN(C[C@H]2CC3C=CC2C3)CC1.
What is the InChIKey of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The InChIKey is YFPDPEKHORBAFC-UYSNPLJNSA-N. The full InChI is InChI=1S/C20H25F2NO/c1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16H,6-11,13H2,1H3/t14?,15?,16-/m1/s1.
What are the key properties of 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine has a molecular weight of 333.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine is sourced from PubChem (CID 11551716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).