4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

C13H18F3NO2 — CID 82982576

IUPAC4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCOc1ccc(O)c(CN(CC(F)(F)F)C(C)C)c1
InChIInChI=1S/C13H18F3NO2/c1-9(2)17(8-13(14,15)16)7-10-6-11(19-3)4-5-12(10)18/h4-6,9,18H,7-8H2,1-3H3
InChIKeyMPVQSKQBKUGGQI-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.17
Rot. Bonds5

About 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol

4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (PubChem CID 82982576) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
PubChem CID82982576
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
SMILESCOc1ccc(O)c(CN(CC(F)(F)F)C(C)C)c1
InChIInChI=1S/C13H18F3NO2/c1-9(2)17(8-13(14,15)16)7-10-6-11(19-3)4-5-12(10)18/h4-6,9,18H,7-8H2,1-3H3
InChIKeyMPVQSKQBKUGGQI-UHFFFAOYSA-N
XLogP3.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
5-methoxy-2-[1-[propyl(2,2,2-trifluoroethyl)amino]ethyl]phenol
CID 82982580
5-methoxy-2-[1-[methyl(2,2,2-trifluoroethyl)amino]ethyl]phenol
CID 82982095
4-methoxy-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82977656
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
1-[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107838
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
4-methoxy-2-[[methyl(propyl)amino]methyl]phenol
CID 82977818
4-chloro-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006702

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The IUPAC name of 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol (CID 82982576) is 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is COc1ccc(O)c(CN(CC(F)(F)F)C(C)C)c1.
What is the InChIKey of 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
The InChIKey is MPVQSKQBKUGGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(2)17(8-13(14,15)16)7-10-6-11(19-3)4-5-12(10)18/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol?
4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol has a molecular weight of 277.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol is sourced from PubChem (CID 82982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).