(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine

C19H38FNO — CID 176610732

IUPAC(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine
SMILESCCCCCCCCC1(F)CCN(C)[C@H]([C@H](C)OC(C)C)C1
InChIInChI=1S/C19H38FNO/c1-6-7-8-9-10-11-12-19(20)13-14-21(5)18(15-19)17(4)22-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-,19?/m0/s1
InChIKeyCPZHUQGCDCTSBT-ADUPEVMXSA-N
MW315.52 g/mol
LogP5.35
Rot. Bonds10

About (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine

(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine (PubChem CID 176610732) has the molecular formula C19H38FNO and a molecular weight of 315.52 g/mol. Its IUPAC name is (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine.

Molecular Properties

Compound Name(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine
PubChem CID176610732
Molecular FormulaC19H38FNO
Molecular Weight315.52 g/mol
Exact Mass315.29
IUPAC Name(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine
SMILESCCCCCCCCC1(F)CCN(C)[C@H]([C@H](C)OC(C)C)C1
InChIInChI=1S/C19H38FNO/c1-6-7-8-9-10-11-12-19(20)13-14-21(5)18(15-19)17(4)22-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-,19?/m0/s1
InChIKeyCPZHUQGCDCTSBT-ADUPEVMXSA-N
XLogP5.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine?
The IUPAC name of (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine (CID 176610732) is (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine.
What is the SMILES notation for (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine?
The canonical SMILES for (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine is CCCCCCCCC1(F)CCN(C)[C@H]([C@H](C)OC(C)C)C1.
What is the InChIKey of (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine?
The InChIKey is CPZHUQGCDCTSBT-ADUPEVMXSA-N. The full InChI is InChI=1S/C19H38FNO/c1-6-7-8-9-10-11-12-19(20)13-14-21(5)18(15-19)17(4)22-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-,19?/m0/s1.
What are the key properties of (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine?
(2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine has a molecular weight of 315.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-1-methyl-4-octyl-2-[(1S)-1-propan-2-yloxyethyl]piperidine is sourced from PubChem (CID 176610732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).