(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal

C14H16FNO4 — CID 89077114

IUPAC(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal
SMILESNC1(COCOc2ccc(/C=C/C=O)c(F)c2)COC1
InChIInChI=1S/C14H16FNO4/c15-13-6-12(4-3-11(13)2-1-5-17)20-10-19-9-14(16)7-18-8-14/h1-6H,7-10,16H2/b2-1+
InChIKeyXKMQZTPZELPARQ-OWOJBTEDSA-N
MW281.28 g/mol
LogP1.12
Rot. Bonds7

About (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal

(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal (PubChem CID 89077114) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal
PubChem CID89077114
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal
SMILESNC1(COCOc2ccc(/C=C/C=O)c(F)c2)COC1
InChIInChI=1S/C14H16FNO4/c15-13-6-12(4-3-11(13)2-1-5-17)20-10-19-9-14(16)7-18-8-14/h1-6H,7-10,16H2/b2-1+
InChIKeyXKMQZTPZELPARQ-OWOJBTEDSA-N
XLogP1.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal (CID 89077114) is (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal is NC1(COCOc2ccc(/C=C/C=O)c(F)c2)COC1.
What is the InChIKey of (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal?
The InChIKey is XKMQZTPZELPARQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-13-6-12(4-3-11(13)2-1-5-17)20-10-19-9-14(16)7-18-8-14/h1-6H,7-10,16H2/b2-1+.
What are the key properties of (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal?
(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal has a molecular weight of 281.28 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal is sourced from PubChem (CID 89077114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).