4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol

C14H12FNO3 — CID 2449846

IUPAC4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol
SMILESCc1ccc(/N=C/c2ccc(O)c(O)c2O)cc1F
InChIInChI=1S/C14H12FNO3/c1-8-2-4-10(6-11(8)15)16-7-9-3-5-12(17)14(19)13(9)18/h2-7,17-19H,1H3/b16-7+
InChIKeyAVDUKHVQFVPSRN-FRKPEAEDSA-N
MW261.25 g/mol
LogP3.00
Rot. Bonds2

About 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol

4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol (PubChem CID 2449846) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol
PubChem CID2449846
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol
SMILESCc1ccc(/N=C/c2ccc(O)c(O)c2O)cc1F
InChIInChI=1S/C14H12FNO3/c1-8-2-4-10(6-11(8)15)16-7-9-3-5-12(17)14(19)13(9)18/h2-7,17-19H,1H3/b16-7+
InChIKeyAVDUKHVQFVPSRN-FRKPEAEDSA-N
XLogP3.00
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol (CID 2449846) is 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol is Cc1ccc(/N=C/c2ccc(O)c(O)c2O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is AVDUKHVQFVPSRN-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-8-2-4-10(6-11(8)15)16-7-9-3-5-12(17)14(19)13(9)18/h2-7,17-19H,1H3/b16-7+.
What are the key properties of 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol?
4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 261.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methylphenyl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 2449846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).