2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol

C16H17ClFNO2 — CID 63067302

IUPAC2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
SMILESCCOc1ccc(NC(C)c2ccc(F)cc2O)cc1Cl
InChIInChI=1S/C16H17ClFNO2/c1-3-21-16-7-5-12(9-14(16)17)19-10(2)13-6-4-11(18)8-15(13)20/h4-10,19-20H,3H2,1-2H3
InChIKeyFFYHJRNYQVTLDG-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.76
Rot. Bonds5

About 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol

2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol (PubChem CID 63067302) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
PubChem CID63067302
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
SMILESCCOc1ccc(NC(C)c2ccc(F)cc2O)cc1Cl
InChIInChI=1S/C16H17ClFNO2/c1-3-21-16-7-5-12(9-14(16)17)19-10(2)13-6-4-11(18)8-15(13)20/h4-10,19-20H,3H2,1-2H3
InChIKeyFFYHJRNYQVTLDG-UHFFFAOYSA-N
XLogP4.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63066351
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]-5-fluorophenol
CID 63064811
5-fluoro-2-[1-(4-propoxyanilino)ethyl]phenol
CID 63068191
2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid
CID 63064819
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
5-fluoro-2-[1-(4-iodoanilino)ethyl]phenol
CID 63065839
4-[1-(4-ethoxy-3-fluoroanilino)ethyl]-3-fluorophenol
CID 107715391
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
CID 60944149
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol (CID 63067302) is 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol is CCOc1ccc(NC(C)c2ccc(F)cc2O)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol?
The InChIKey is FFYHJRNYQVTLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-3-21-16-7-5-12(9-14(16)17)19-10(2)13-6-4-11(18)8-15(13)20/h4-10,19-20H,3H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol?
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol has a molecular weight of 309.77 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63067302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).