2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol

C18H22FNO — CID 63064456

IUPAC2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccccc1C(C)(C)C)c1ccc(F)cc1O
InChIInChI=1S/C18H22FNO/c1-12(14-10-9-13(19)11-17(14)21)20-16-8-6-5-7-15(16)18(2,3)4/h5-12,20-21H,1-4H3
InChIKeyHHFFEROKXZEJNX-UHFFFAOYSA-N
MW287.38 g/mol
LogP5.00
Rot. Bonds3

About 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol

2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol (PubChem CID 63064456) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
PubChem CID63064456
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccccc1C(C)(C)C)c1ccc(F)cc1O
InChIInChI=1S/C18H22FNO/c1-12(14-10-9-13(19)11-17(14)21)20-16-8-6-5-7-15(16)18(2,3)4/h5-12,20-21H,1-4H3
InChIKeyHHFFEROKXZEJNX-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.38
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
2-tert-butyl-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43682980
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2,6-dimethylphenol
CID 63064990
2-[1-(4-fluoro-2-iodoanilino)ethyl]phenol
CID 79769055
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]-5-fluorophenol
CID 63064811
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]phenol
CID 82719895

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol (CID 63064456) is 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol is CC(Nc1ccccc1C(C)(C)C)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol?
The InChIKey is HHFFEROKXZEJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-12(14-10-9-13(19)11-17(14)21)20-16-8-6-5-7-15(16)18(2,3)4/h5-12,20-21H,1-4H3.
What are the key properties of 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol?
2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol has a molecular weight of 287.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63064456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).