3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane

C17H25ClFN — CID 167519727

IUPAC3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane
SMILESC=C/C=C(C(\F)=C(/C)Cl)/C1CNC2(CCCCC2)C1C
InChIInChI=1S/C17H25ClFN/c1-4-8-14(16(19)13(3)18)15-11-20-17(12(15)2)9-6-5-7-10-17/h4,8,12,15,20H,1,5-7,9-11H2,2-3H3/b14-8-,16-13-
InChIKeyWLDNXELNCJQXBU-LIXAGCFZSA-N
MW297.84 g/mol
LogP5.10
Rot. Bonds3

About 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane

3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane (PubChem CID 167519727) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane
PubChem CID167519727
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC Name3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane
SMILESC=C/C=C(C(\F)=C(/C)Cl)/C1CNC2(CCCCC2)C1C
InChIInChI=1S/C17H25ClFN/c1-4-8-14(16(19)13(3)18)15-11-20-17(12(15)2)9-6-5-7-10-17/h4,8,12,15,20H,1,5-7,9-11H2,2-3H3/b14-8-,16-13-
InChIKeyWLDNXELNCJQXBU-LIXAGCFZSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane?
The IUPAC name of 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane (CID 167519727) is 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane.
What is the SMILES notation for 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane?
The canonical SMILES for 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane is C=C/C=C(C(\F)=C(/C)Cl)/C1CNC2(CCCCC2)C1C.
What is the InChIKey of 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane?
The InChIKey is WLDNXELNCJQXBU-LIXAGCFZSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-4-8-14(16(19)13(3)18)15-11-20-17(12(15)2)9-6-5-7-10-17/h4,8,12,15,20H,1,5-7,9-11H2,2-3H3/b14-8-,16-13-.
What are the key properties of 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane?
3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane has a molecular weight of 297.84 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane is sourced from PubChem (CID 167519727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).