N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

C8H14FNO — CID 172599685

IUPACN-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
SMILESC=C/C(=C\C)OCCN(C)F
InChIInChI=1S/C8H14FNO/c1-4-8(5-2)11-7-6-10(3)9/h4-5H,1,6-7H2,2-3H3/b8-5+
InChIKeyYTQIMRYUUYJPBE-VMPITWQZSA-N
MW159.20 g/mol
LogP1.91
Rot. Bonds5

About N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (PubChem CID 172599685) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
PubChem CID172599685
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC NameN-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
SMILESC=C/C(=C\C)OCCN(C)F
InChIInChI=1S/C8H14FNO/c1-4-8(5-2)11-7-6-10(3)9/h4-5H,1,6-7H2,2-3H3/b8-5+
InChIKeyYTQIMRYUUYJPBE-VMPITWQZSA-N
XLogP1.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The IUPAC name of N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (CID 172599685) is N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.
What is the SMILES notation for N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The canonical SMILES for N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is C=C/C(=C\C)OCCN(C)F.
What is the InChIKey of N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The InChIKey is YTQIMRYUUYJPBE-VMPITWQZSA-N. The full InChI is InChI=1S/C8H14FNO/c1-4-8(5-2)11-7-6-10(3)9/h4-5H,1,6-7H2,2-3H3/b8-5+.
What are the key properties of N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine has a molecular weight of 159.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-methyl-2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is sourced from PubChem (CID 172599685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).