4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol

C19H16FNO3 — CID 118988389

IUPAC4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Nc2ccc(F)cc2)c2ccc(O)cc2O)cc1
InChIInChI=1S/C19H16FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,19,21-24H
InChIKeyXGMFMSAXXXDWOX-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.14
Rot. Bonds4

About 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol

4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol (PubChem CID 118988389) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID118988389
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Nc2ccc(F)cc2)c2ccc(O)cc2O)cc1
InChIInChI=1S/C19H16FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,19,21-24H
InChIKeyXGMFMSAXXXDWOX-UHFFFAOYSA-N
XLogP4.14
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol (CID 118988389) is 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol is Oc1ccc(C(Nc2ccc(F)cc2)c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
The InChIKey is XGMFMSAXXXDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,19,21-24H.
What are the key properties of 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol?
4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol has a molecular weight of 325.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoroanilino)-(4-hydroxyphenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 118988389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).