(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol

C11H14F3NO2 — CID 171236930

IUPAC(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
SMILESCOc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c1-17-8-4-2-7(3-5-8)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10+/m1/s1
InChIKeyFNYRITNKVVAPPB-ZJUUUORDSA-N
MW249.23 g/mol
LogP2.01
Rot. Bonds4

About (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol

(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol (PubChem CID 171236930) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
PubChem CID171236930
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
SMILESCOc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2/c1-17-8-4-2-7(3-5-8)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10+/m1/s1
InChIKeyFNYRITNKVVAPPB-ZJUUUORDSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
3-amino-1-(4-methoxyphenyl)butan-1-ol
CID 81462602
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171237284
(1R,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol;hydrochloride
CID 171237918

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol?
The IUPAC name of (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol (CID 171236930) is (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol is COc1ccc([C@H](O)C[C@H](N)C(F)(F)F)cc1.
What is the InChIKey of (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol?
The InChIKey is FNYRITNKVVAPPB-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-17-8-4-2-7(3-5-8)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol?
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol has a molecular weight of 249.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol is sourced from PubChem (CID 171236930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).