2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol

C13H18F3NO2 — CID 104854721

IUPAC2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
SMILESCCOc1cccc(CNC(C)CC(F)(F)F)c1O
InChIInChI=1S/C13H18F3NO2/c1-3-19-11-6-4-5-10(12(11)18)8-17-9(2)7-13(14,15)16/h4-6,9,17-18H,3,7-8H2,1-2H3
InChIKeyJODAYABFYNUXKT-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.22
Rot. Bonds6

About 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol

2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol (PubChem CID 104854721) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
PubChem CID104854721
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
SMILESCCOc1cccc(CNC(C)CC(F)(F)F)c1O
InChIInChI=1S/C13H18F3NO2/c1-3-19-11-6-4-5-10(12(11)18)8-17-9(2)7-13(14,15)16/h4-6,9,17-18H,3,7-8H2,1-2H3
InChIKeyJODAYABFYNUXKT-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(dimethylamino)propan-2-ylamino]methyl]-6-ethoxyphenol
CID 82938957
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
2-ethoxy-6-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 28652801
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526
2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-ethoxy-6-[(3-ethylpentan-3-ylamino)methyl]phenol
CID 65039266
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
CID 115604282
2-ethoxy-6-[[(2-ethoxy-2-methylpropyl)amino]methyl]phenol
CID 114941057

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The IUPAC name of 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol (CID 104854721) is 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol is CCOc1cccc(CNC(C)CC(F)(F)F)c1O.
What is the InChIKey of 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
The InChIKey is JODAYABFYNUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-3-19-11-6-4-5-10(12(11)18)8-17-9(2)7-13(14,15)16/h4-6,9,17-18H,3,7-8H2,1-2H3.
What are the key properties of 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol?
2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol has a molecular weight of 277.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 104854721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).