1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine

C19H25F2NO — CID 58771955

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine
SMILESCOc1cc(F)c(F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H25F2NO/c1-23-19-11-17(21)16(20)10-15(19)13-4-6-22(7-5-13)18-9-12-2-3-14(18)8-12/h10-14,18H,2-9H2,1H3/t12-,14-,18+/m0/s1
InChIKeyABCMXARRIMTOQK-XAYKYTGQSA-N
MW321.41 g/mol
LogP4.34
Rot. Bonds3

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine (PubChem CID 58771955) has the molecular formula C19H25F2NO and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine
PubChem CID58771955
Molecular FormulaC19H25F2NO
Molecular Weight321.41 g/mol
Exact Mass321.19
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine
SMILESCOc1cc(F)c(F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H25F2NO/c1-23-19-11-17(21)16(20)10-15(19)13-4-6-22(7-5-13)18-9-12-2-3-14(18)8-12/h10-14,18H,2-9H2,1H3/t12-,14-,18+/m0/s1
InChIKeyABCMXARRIMTOQK-XAYKYTGQSA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine (CID 58771955) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine is COc1cc(F)c(F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine?
The InChIKey is ABCMXARRIMTOQK-XAYKYTGQSA-N. The full InChI is InChI=1S/C19H25F2NO/c1-23-19-11-17(21)16(20)10-15(19)13-4-6-22(7-5-13)18-9-12-2-3-14(18)8-12/h10-14,18H,2-9H2,1H3/t12-,14-,18+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine has a molecular weight of 321.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4,5-difluoro-2-methoxyphenyl)piperidine is sourced from PubChem (CID 58771955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).