3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane

C18H27ClFN — CID 166678270

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane
SMILESC=C(Cl)/C=C\C=C(/F)C1CN(CC)C2(CCCCC2)C1C
InChIInChI=1S/C18H27ClFN/c1-4-21-13-16(17(20)10-8-9-14(2)19)15(3)18(21)11-6-5-7-12-18/h8-10,15-16H,2,4-7,11-13H2,1,3H3/b9-8-,17-10-
InChIKeyGCOVKCFVMJNGRY-MWXTUPAHSA-N
MW311.87 g/mol
LogP5.44
Rot. Bonds4

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane (PubChem CID 166678270) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane
PubChem CID166678270
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane
SMILESC=C(Cl)/C=C\C=C(/F)C1CN(CC)C2(CCCCC2)C1C
InChIInChI=1S/C18H27ClFN/c1-4-21-13-16(17(20)10-8-9-14(2)19)15(3)18(21)11-6-5-7-12-18/h8-10,15-16H,2,4-7,11-13H2,1,3H3/b9-8-,17-10-
InChIKeyGCOVKCFVMJNGRY-MWXTUPAHSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
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-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane (CID 166678270) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane is C=C(Cl)/C=C\C=C(/F)C1CN(CC)C2(CCCCC2)C1C.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane?
The InChIKey is GCOVKCFVMJNGRY-MWXTUPAHSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-21-13-16(17(20)10-8-9-14(2)19)15(3)18(21)11-6-5-7-12-18/h8-10,15-16H,2,4-7,11-13H2,1,3H3/b9-8-,17-10-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane has a molecular weight of 311.87 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane is sourced from PubChem (CID 166678270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).