5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol

C16H18FNO3 — CID 115587231

IUPAC5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
SMILESCCOc1ccc(NCc2ccc(OC)c(O)c2)cc1F
InChIInChI=1S/C16H18FNO3/c1-3-21-15-7-5-12(9-13(15)17)18-10-11-4-6-16(20-2)14(19)8-11/h4-9,18-19H,3,10H2,1-2H3
InChIKeyDAYATCMDVIOLHQ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.55
Rot. Bonds6

About 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol

5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol (PubChem CID 115587231) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
PubChem CID115587231
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol
SMILESCCOc1ccc(NCc2ccc(OC)c(O)c2)cc1F
InChIInChI=1S/C16H18FNO3/c1-3-21-15-7-5-12(9-13(15)17)18-10-11-4-6-16(20-2)14(19)8-11/h4-9,18-19H,3,10H2,1-2H3
InChIKeyDAYATCMDVIOLHQ-UHFFFAOYSA-N
XLogP3.55
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
CID 115587242
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
3-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 43380515
2-methoxy-5-[[(6-methyl-3-pyridinyl)amino]methyl]phenol
CID 81498732
2-methoxy-5-[(2,4,6-trifluoroanilino)methyl]phenol
CID 58752919
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol?
The IUPAC name of 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol (CID 115587231) is 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol is CCOc1ccc(NCc2ccc(OC)c(O)c2)cc1F.
What is the InChIKey of 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol?
The InChIKey is DAYATCMDVIOLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-3-21-15-7-5-12(9-13(15)17)18-10-11-4-6-16(20-2)14(19)8-11/h4-9,18-19H,3,10H2,1-2H3.
What are the key properties of 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol?
5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol has a molecular weight of 291.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-fluoroanilino)methyl]-2-methoxyphenol is sourced from PubChem (CID 115587231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).