4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol

C14H12FNO3 — CID 135923223

IUPAC4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol
SMILESO/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12FNO3/c15-11-4-1-9(2-5-11)7-12(16-19)10-3-6-13(17)14(18)8-10/h1-6,8,17-19H,7H2/b16-12+
InChIKeyXMYFKENTHDGWBK-FOWTUZBSSA-N
MW261.25 g/mol
LogP2.66
Rot. Bonds3

About 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol

4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol (PubChem CID 135923223) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol
PubChem CID135923223
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol
SMILESO/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12FNO3/c15-11-4-1-9(2-5-11)7-12(16-19)10-3-6-13(17)14(18)8-10/h1-6,8,17-19H,7H2/b16-12+
InChIKeyXMYFKENTHDGWBK-FOWTUZBSSA-N
XLogP2.66
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

1-(3,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethanone
CID 46881771
(NZ)-N-[1-(4-fluorophenyl)-2-phenylethylidene]hydroxylamine
CID 22277781
(NZ)-N-[1-(4-fluorophenyl)propan-2-ylidene]hydroxylamine
CID 91620735
(NE)-N-[(2E)-1,2-bis(4-fluorophenyl)-2-hydroxyiminoethylidene]hydroxylamine
CID 177490589
N-(4-fluorophenyl)-3,4-dihydroxy-N-methylbenzamide
CID 103956579
2-fluoro-4-[(4-fluorophenyl)methyl]phenol
CID 151291019
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine
CID 3632836
2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251997
4-bromo-2-[(4-fluorophenyl)methyl]phenol
CID 68530716
(NE)-N-[1-(4-fluorophenyl)pent-4-enylidene]hydroxylamine
CID 131865269
1,3-bis(4-fluorophenyl)propan-2-ylidenezirconium(2+)
CID 87754590
N-[2-(3-fluoro-4-methylsulfanylphenyl)-1-phenylethylidene]hydroxylamine
CID 72597447

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol (CID 135923223) is 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol is O/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol?
The InChIKey is XMYFKENTHDGWBK-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-11-4-1-9(2-5-11)7-12(16-19)10-3-6-13(17)14(18)8-10/h1-6,8,17-19H,7H2/b16-12+.
What are the key properties of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol?
4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol has a molecular weight of 261.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2-diol is sourced from PubChem (CID 135923223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).