1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol

C11H14F3NO2 — CID 107469294

IUPAC1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol
SMILESCOc1cccc(C(O)CCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NO2/c1-17-9-4-2-3-7(10(9)15)8(16)5-6-11(12,13)14/h2-4,8,16H,5-6,15H2,1H3
InChIKeyDFOGCVXWURDVCO-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol

1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol (PubChem CID 107469294) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol
PubChem CID107469294
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol
SMILESCOc1cccc(C(O)CCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NO2/c1-17-9-4-2-3-7(10(9)15)8(16)5-6-11(12,13)14/h2-4,8,16H,5-6,15H2,1H3
InChIKeyDFOGCVXWURDVCO-UHFFFAOYSA-N
XLogP2.65
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-methoxyphenyl)propane-1,3-diol
CID 105450647
1-(2-amino-3-methoxyphenyl)butan-1-ol
CID 105449196
1-(2,3-dimethoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515400
1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
CID 107469362
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
1-(2-amino-3-methoxyphenyl)-2-(4-chlorophenyl)ethanol
CID 107469515
(2-amino-3-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 107469372
(2-amino-3-methoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 107469597
(1R)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171201179
(R)-(2-amino-3-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 124565399
1-(2-amino-3-methoxyphenyl)-2-(2-chloro-4-fluorophenyl)ethanol
CID 107469320

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol (CID 107469294) is 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol is COc1cccc(C(O)CCC(F)(F)F)c1N.
What is the InChIKey of 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is DFOGCVXWURDVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-17-9-4-2-3-7(10(9)15)8(16)5-6-11(12,13)14/h2-4,8,16H,5-6,15H2,1H3.
What are the key properties of 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol?
1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 249.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 107469294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).