4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol

C12H12FNO2 — CID 137276920

IUPAC4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol
SMILESCCC#CCO/N=C/c1cc(F)ccc1O
InChIInChI=1S/C12H12FNO2/c1-2-3-4-7-16-14-9-10-8-11(13)5-6-12(10)15/h5-6,8-9,15H,2,7H2,1H3/b14-9+
InChIKeyLSOSWRRHCGUPNN-NTEUORMPSA-N
MW221.23 g/mol
LogP2.30
Rot. Bonds3

About 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol

4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol (PubChem CID 137276920) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol
PubChem CID137276920
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol
SMILESCCC#CCO/N=C/c1cc(F)ccc1O
InChIInChI=1S/C12H12FNO2/c1-2-3-4-7-16-14-9-10-8-11(13)5-6-12(10)15/h5-6,8-9,15H,2,7H2,1H3/b14-9+
InChIKeyLSOSWRRHCGUPNN-NTEUORMPSA-N
XLogP2.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304155
2-[(E)-but-3-ynoxyiminomethyl]-4-fluorophenol
CID 137314172
2-[(E)-2-chloroprop-2-enoxyiminomethyl]-4-fluorophenol
CID 137279193
4-bromo-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304156
2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
CID 137279063
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
(S)-N-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150635533
2-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxymethoxyiminomethyl]-4-methoxyphenol
CID 136914415
2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592804
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol?
The IUPAC name of 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol (CID 137276920) is 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol?
The canonical SMILES for 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol is CCC#CCO/N=C/c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol?
The InChIKey is LSOSWRRHCGUPNN-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-3-4-7-16-14-9-10-8-11(13)5-6-12(10)15/h5-6,8-9,15H,2,7H2,1H3/b14-9+.
What are the key properties of 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol?
4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol has a molecular weight of 221.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol is sourced from PubChem (CID 137276920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).