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

C16H18FNO3 — CID 107710696

IUPAC2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCCOc1cc(F)ccc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H18FNO3/c1-3-21-15-9-11(17)7-8-12(15)18-10(2)16-13(19)5-4-6-14(16)20/h4-10,18-20H,3H2,1-2H3
InChIKeySXFSNNZHCIVGFX-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.81
Rot. Bonds5

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

2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 107710696) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol
PubChem CID107710696
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCCOc1cc(F)ccc1NC(C)c1c(O)cccc1O
InChIInChI=1S/C16H18FNO3/c1-3-21-15-9-11(17)7-8-12(15)18-10(2)16-13(19)5-4-6-14(16)20/h4-10,18-20H,3H2,1-2H3
InChIKeySXFSNNZHCIVGFX-UHFFFAOYSA-N
XLogP3.81
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]-2-ethoxy-4-fluoroaniline
CID 43730076
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]-5-fluorophenol
CID 63064811
4-[1-(2-ethoxy-4-fluoroanilino)ethyl]phenol
CID 43730123
2-ethoxy-4-fluoro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43787964
N-[1-(3-chlorophenyl)ethyl]-2-ethoxy-4-fluoroaniline
CID 43730085
2-[1-(2-ethoxy-4-fluoroanilino)propyl]phenol
CID 43730084
2-ethoxy-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43191738
2-ethoxy-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992858
2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
CID 107711364
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
2-bromo-N-[1-(2-ethoxyphenyl)ethyl]-4-fluoroaniline
CID 43119365
N-[1-(2-ethoxyphenyl)ethyl]-5-fluoro-2-methylaniline
CID 43111678

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol (CID 107710696) is 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol is CCOc1cc(F)ccc1NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is SXFSNNZHCIVGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-3-21-15-9-11(17)7-8-12(15)18-10(2)16-13(19)5-4-6-14(16)20/h4-10,18-20H,3H2,1-2H3.
What are the key properties of 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol?
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol has a molecular weight of 291.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).