(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol

C20H24F3NO2 — CID 70010842

IUPAC(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
SMILESCOc1cccc([C@@](O)([C@H](Cc2ccccc2)CN(C)C)C(F)(F)F)c1
InChIInChI=1S/C20H24F3NO2/c1-24(2)14-17(12-15-8-5-4-6-9-15)19(25,20(21,22)23)16-10-7-11-18(13-16)26-3/h4-11,13,17,25H,12,14H2,1-3H3/t17-,19-/m1/s1
InChIKeyOBQMERDZDVGWCK-IEBWSBKVSA-N
MW367.41 g/mol
LogP3.87
Rot. Bonds7

About (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol

(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol (PubChem CID 70010842) has the molecular formula C20H24F3NO2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
PubChem CID70010842
Molecular FormulaC20H24F3NO2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
SMILESCOc1cccc([C@@](O)([C@H](Cc2ccccc2)CN(C)C)C(F)(F)F)c1
InChIInChI=1S/C20H24F3NO2/c1-24(2)14-17(12-15-8-5-4-6-9-15)19(25,20(21,22)23)16-10-7-11-18(13-16)26-3/h4-11,13,17,25H,12,14H2,1-3H3/t17-,19-/m1/s1
InChIKeyOBQMERDZDVGWCK-IEBWSBKVSA-N
XLogP3.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916
(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
CID 70009427
(2S,3S)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467630
(2R,3R)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467628
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 141033426
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
2-(3-methoxyphenyl)-1-phenylpropan-2-ol
CID 43810200
(2R,3S)-2-ethyl-3-methoxy-3-(3-methoxyphenyl)-N,N-dimethylpentan-1-amine
CID 142251053
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol?
The IUPAC name of (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol (CID 70010842) is (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol is COc1cccc([C@@](O)([C@H](Cc2ccccc2)CN(C)C)C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol?
The InChIKey is OBQMERDZDVGWCK-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H24F3NO2/c1-24(2)14-17(12-15-8-5-4-6-9-15)19(25,20(21,22)23)16-10-7-11-18(13-16)26-3/h4-11,13,17,25H,12,14H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol?
(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol has a molecular weight of 367.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 70010842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).