(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C21H26F3NO3 — CID 54334497

IUPAC(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC[C@H](Cc1ccc(OC)c(OC)c1)NC[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO3/c1-4-17(10-14-8-9-19(27-2)20(11-14)28-3)25-13-18(26)15-6-5-7-16(12-15)21(22,23)24/h5-9,11-12,17-18,25-26H,4,10,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyTUMOLHJBTFJFLD-MSOLQXFVSA-N
MW397.44 g/mol
LogP4.37
Rot. Bonds9

About (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 54334497) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID54334497
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC[C@H](Cc1ccc(OC)c(OC)c1)NC[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO3/c1-4-17(10-14-8-9-19(27-2)20(11-14)28-3)25-13-18(26)15-6-5-7-16(12-15)21(22,23)24/h5-9,11-12,17-18,25-26H,4,10,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyTUMOLHJBTFJFLD-MSOLQXFVSA-N
XLogP4.37
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
CID 18628046
(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)pentan-2-yl]amino]-1-phenylethanol
CID 54523687
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(3-methylphenyl)ethanol
CID 70005638
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 117242621
2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522708
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-3-methoxybenzoate
CID 20501356

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 54334497) is (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is CC[C@H](Cc1ccc(OC)c(OC)c1)NC[C@H](O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is TUMOLHJBTFJFLD-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-4-17(10-14-8-9-19(27-2)20(11-14)28-3)25-13-18(26)15-6-5-7-16(12-15)21(22,23)24/h5-9,11-12,17-18,25-26H,4,10,13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 397.44 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 54334497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).