(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol

C22H28F3NO — CID 123280578

IUPAC(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
SMILESCC(C)C[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO/c1-16(2)11-19(12-17-7-4-3-5-8-17)21(27)15-26-14-18-9-6-10-20(13-18)22(23,24)25/h3-10,13,16,19,21,26-27H,11-12,14-15H2,1-2H3/t19-,21-/m0/s1
InChIKeyLGKMGSFBUXHMTI-FPOVZHCZSA-N
MW379.47 g/mol
LogP5.06
Rot. Bonds9

About (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol

(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol (PubChem CID 123280578) has the molecular formula C22H28F3NO and a molecular weight of 379.47 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
PubChem CID123280578
Molecular FormulaC22H28F3NO
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
SMILESCC(C)C[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO/c1-16(2)11-19(12-17-7-4-3-5-8-17)21(27)15-26-14-18-9-6-10-20(13-18)22(23,24)25/h3-10,13,16,19,21,26-27H,11-12,14-15H2,1-2H3/t19-,21-/m0/s1
InChIKeyLGKMGSFBUXHMTI-FPOVZHCZSA-N
XLogP5.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol with MolForge

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Related Compounds

(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123993428
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 69360361
1-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;dihydrochloride
CID 159820539
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 58802590
2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
(1R)-1-(1-amino-2-phenylcyclopropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 152863103

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The IUPAC name of (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol (CID 123280578) is (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol.
What is the SMILES notation for (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The canonical SMILES for (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol is CC(C)C[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The InChIKey is LGKMGSFBUXHMTI-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H28F3NO/c1-16(2)11-19(12-17-7-4-3-5-8-17)21(27)15-26-14-18-9-6-10-20(13-18)22(23,24)25/h3-10,13,16,19,21,26-27H,11-12,14-15H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol has a molecular weight of 379.47 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol is sourced from PubChem (CID 123280578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).