N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine

C16H28FNO — CID 144995650

IUPACN-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine
SMILESC=C/C=C(\C=C(/C)F)OCCN(C)CCCCCC
InChIInChI=1S/C16H28FNO/c1-5-7-8-9-11-18(4)12-13-19-16(10-6-2)14-15(3)17/h6,10,14H,2,5,7-9,11-13H2,1,3-4H3/b15-14+,16-10+
InChIKeySEOYZNLDVZWOKB-AYCNDHBZSA-N
MW269.40 g/mol
LogP4.46
Rot. Bonds11

About N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine

N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine (PubChem CID 144995650) has the molecular formula C16H28FNO and a molecular weight of 269.40 g/mol. Its IUPAC name is N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine.

Molecular Properties

Compound NameN-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine
PubChem CID144995650
Molecular FormulaC16H28FNO
Molecular Weight269.40 g/mol
Exact Mass269.22
IUPAC NameN-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine
SMILESC=C/C=C(\C=C(/C)F)OCCN(C)CCCCCC
InChIInChI=1S/C16H28FNO/c1-5-7-8-9-11-18(4)12-13-19-16(10-6-2)14-15(3)17/h6,10,14H,2,5,7-9,11-13H2,1,3-4H3/b15-14+,16-10+
InChIKeySEOYZNLDVZWOKB-AYCNDHBZSA-N
XLogP4.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine?
The IUPAC name of N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine (CID 144995650) is N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine.
What is the SMILES notation for N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine?
The canonical SMILES for N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine is C=C/C=C(\C=C(/C)F)OCCN(C)CCCCCC.
What is the InChIKey of N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine?
The InChIKey is SEOYZNLDVZWOKB-AYCNDHBZSA-N. The full InChI is InChI=1S/C16H28FNO/c1-5-7-8-9-11-18(4)12-13-19-16(10-6-2)14-15(3)17/h6,10,14H,2,5,7-9,11-13H2,1,3-4H3/b15-14+,16-10+.
What are the key properties of N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine?
N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine has a molecular weight of 269.40 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine is sourced from PubChem (CID 144995650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).