N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine

C18H32FNO — CID 143502422

IUPACN-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine
SMILESC=C/C=C(\C=C/CF)OC(CC)CCCN(CC)CCC
InChIInChI=1S/C18H32FNO/c1-5-11-18(12-9-14-19)21-17(7-3)13-10-16-20(8-4)15-6-2/h5,9,11-12,17H,1,6-8,10,13-16H2,2-4H3/b12-9-,18-11+
InChIKeyYAYCXLWNJIOCQF-QBQLSDBTSA-N
MW297.46 g/mol
LogP4.89
Rot. Bonds13

About N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine

N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine (PubChem CID 143502422) has the molecular formula C18H32FNO and a molecular weight of 297.46 g/mol. Its IUPAC name is N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine
PubChem CID143502422
Molecular FormulaC18H32FNO
Molecular Weight297.46 g/mol
Exact Mass297.25
IUPAC NameN-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine
SMILESC=C/C=C(\C=C/CF)OC(CC)CCCN(CC)CCC
InChIInChI=1S/C18H32FNO/c1-5-11-18(12-9-14-19)21-17(7-3)13-10-16-20(8-4)15-6-2/h5,9,11-12,17H,1,6-8,10,13-16H2,2-4H3/b12-9-,18-11+
InChIKeyYAYCXLWNJIOCQF-QBQLSDBTSA-N
XLogP4.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine?
The IUPAC name of N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine (CID 143502422) is N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine.
What is the SMILES notation for N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine?
The canonical SMILES for N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine is C=C/C=C(\C=C/CF)OC(CC)CCCN(CC)CCC.
What is the InChIKey of N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine?
The InChIKey is YAYCXLWNJIOCQF-QBQLSDBTSA-N. The full InChI is InChI=1S/C18H32FNO/c1-5-11-18(12-9-14-19)21-17(7-3)13-10-16-20(8-4)15-6-2/h5,9,11-12,17H,1,6-8,10,13-16H2,2-4H3/b12-9-,18-11+.
What are the key properties of N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine?
N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 4.89, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine is sourced from PubChem (CID 143502422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).