5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol

C17H18F3NO3 — CID 95260955

IUPAC5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C17H18F3NO3/c1-24-16-7-6-11(8-14(16)22)9-21-10-15(23)12-4-2-3-5-13(12)17(18,19)20/h2-8,15,21-23H,9-10H2,1H3/t15-/m1/s1
InChIKeySBDISMBMJSKQIB-OAHLLOKOSA-N
MW341.33 g/mol
LogP3.24
Rot. Bonds6

About 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol

5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol (PubChem CID 95260955) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol
PubChem CID95260955
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C17H18F3NO3/c1-24-16-7-6-11(8-14(16)22)9-21-10-15(23)12-4-2-3-5-13(12)17(18,19)20/h2-8,15,21-23H,9-10H2,1H3/t15-/m1/s1
InChIKeySBDISMBMJSKQIB-OAHLLOKOSA-N
XLogP3.24
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174
5-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-2-methoxyphenol
CID 111104775
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxyphenol
CID 111421897
5-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]-2-methoxyphenol
CID 94803138
5-[(2-ethylbutylamino)methyl]-2-methoxyphenol
CID 83295597
2-(benzylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60896859
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
1-(2,5-dimethoxyphenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]ethanol
CID 78871605
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol (CID 95260955) is 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol is COc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)cc1O.
What is the InChIKey of 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol?
The InChIKey is SBDISMBMJSKQIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-24-16-7-6-11(8-14(16)22)9-21-10-15(23)12-4-2-3-5-13(12)17(18,19)20/h2-8,15,21-23H,9-10H2,1H3/t15-/m1/s1.
What are the key properties of 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol?
5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol has a molecular weight of 341.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 95260955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).