4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol

C15H16FNO3 — CID 115587242

IUPAC4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
SMILESCCOc1ccc(NCc2ccc(O)c(O)c2)cc1F
InChIInChI=1S/C15H16FNO3/c1-2-20-15-6-4-11(8-12(15)16)17-9-10-3-5-13(18)14(19)7-10/h3-8,17-19H,2,9H2,1H3
InChIKeyOEFCGJOXSMLLSV-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.25
Rot. Bonds5

About 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol

4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol (PubChem CID 115587242) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
PubChem CID115587242
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
SMILESCCOc1ccc(NCc2ccc(O)c(O)c2)cc1F
InChIInChI=1S/C15H16FNO3/c1-2-20-15-6-4-11(8-12(15)16)17-9-10-3-5-13(18)14(19)7-10/h3-8,17-19H,2,9H2,1H3
InChIKeyOEFCGJOXSMLLSV-UHFFFAOYSA-N
XLogP3.25
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
CID 115587231
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol (CID 115587242) is 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol is CCOc1ccc(NCc2ccc(O)c(O)c2)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol?
The InChIKey is OEFCGJOXSMLLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-2-20-15-6-4-11(8-12(15)16)17-9-10-3-5-13(18)14(19)7-10/h3-8,17-19H,2,9H2,1H3.
What are the key properties of 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol?
4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol has a molecular weight of 277.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115587242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).