[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol

C14H22FNO — CID 142095990

IUPAC[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol
SMILESC/C=C\C(F)=C/C=C/[C@@H]1CCN(C)C[C@H]1CO
InChIInChI=1S/C14H22FNO/c1-3-5-14(15)7-4-6-12-8-9-16(2)10-13(12)11-17/h3-7,12-13,17H,8-11H2,1-2H3/b5-3-,6-4+,14-7+/t12-,13+/m1/s1
InChIKeyJGDCTMPDDXPTOJ-QIRIHVMRSA-N
MW239.33 g/mol
LogP2.53
Rot. Bonds4

About [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol

[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol (PubChem CID 142095990) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol
PubChem CID142095990
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol
SMILESC/C=C\C(F)=C/C=C/[C@@H]1CCN(C)C[C@H]1CO
InChIInChI=1S/C14H22FNO/c1-3-5-14(15)7-4-6-12-8-9-16(2)10-13(12)11-17/h3-7,12-13,17H,8-11H2,1-2H3/b5-3-,6-4+,14-7+/t12-,13+/m1/s1
InChIKeyJGDCTMPDDXPTOJ-QIRIHVMRSA-N
XLogP2.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol (CID 142095990) is [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol is C/C=C\C(F)=C/C=C/[C@@H]1CCN(C)C[C@H]1CO.
What is the InChIKey of [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol?
The InChIKey is JGDCTMPDDXPTOJ-QIRIHVMRSA-N. The full InChI is InChI=1S/C14H22FNO/c1-3-5-14(15)7-4-6-12-8-9-16(2)10-13(12)11-17/h3-7,12-13,17H,8-11H2,1-2H3/b5-3-,6-4+,14-7+/t12-,13+/m1/s1.
What are the key properties of [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol?
[(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol has a molecular weight of 239.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 142095990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).