ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate

C14H17F2NO3 — CID 162415233

IUPACethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
SMILESCCOC(=O)C(F)(F)CCC/C(=N\O)c1ccccc1
InChIInChI=1S/C14H17F2NO3/c1-2-20-13(18)14(15,16)10-6-9-12(17-19)11-7-4-3-5-8-11/h3-5,7-8,19H,2,6,9-10H2,1H3/b17-12+
InChIKeyFLLJVNWUUXSBKQ-SFQUDFHCSA-N
MW285.29 g/mol
LogP3.23
Rot. Bonds7

About ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate

ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate (PubChem CID 162415233) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate.

Molecular Properties

Compound Nameethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
PubChem CID162415233
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate
SMILESCCOC(=O)C(F)(F)CCC/C(=N\O)c1ccccc1
InChIInChI=1S/C14H17F2NO3/c1-2-20-13(18)14(15,16)10-6-9-12(17-19)11-7-4-3-5-8-11/h3-5,7-8,19H,2,6,9-10H2,1H3/b17-12+
InChIKeyFLLJVNWUUXSBKQ-SFQUDFHCSA-N
XLogP3.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Phenyl-5-isoxazolone
CID 70641
5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one oxime
CID 18462343
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, oxime
CID 57355301
(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229787
(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229789
2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
Fluvoxamine metabolite B
CID 10313784
Fluvoxamine metabolite E
CID 172931281
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate?
The IUPAC name of ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate (CID 162415233) is ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate.
What is the SMILES notation for ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate?
The canonical SMILES for ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate is CCOC(=O)C(F)(F)CCC/C(=N\O)c1ccccc1.
What is the InChIKey of ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate?
The InChIKey is FLLJVNWUUXSBKQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-2-20-13(18)14(15,16)10-6-9-12(17-19)11-7-4-3-5-8-11/h3-5,7-8,19H,2,6,9-10H2,1H3/b17-12+.
What are the key properties of ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate?
ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate has a molecular weight of 285.29 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-2,2-difluoro-6-hydroxyimino-6-phenylhexanoate is sourced from PubChem (CID 162415233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).