(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid

C15H17F6NO5 — CID 87241526

IUPAC(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)C[C@@H](O)C(=O)O
InChIInChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m11/s1
InChIKeyHBPYTBKIFYFGLU-NUWJCLQKSA-N
MW405.29 g/mol
LogP2.91
Rot. Bonds5

About (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid (PubChem CID 87241526) has the molecular formula C15H17F6NO5 and a molecular weight of 405.29 g/mol. Its IUPAC name is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid
PubChem CID87241526
Molecular FormulaC15H17F6NO5
Molecular Weight405.29 g/mol
Exact Mass405.10
IUPAC Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)C[C@@H](O)C(=O)O
InChIInChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m11/s1
InChIKeyHBPYTBKIFYFGLU-NUWJCLQKSA-N
XLogP2.91
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxybutanedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-methoxypropyl)piperidin-4-amine
CID 44411229
2,3-dihydroxybutanedioic acid;N-(3-methoxypropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411315
2,3-dihydroxybutanedioic acid;N-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411429
2,3-Dihydroxybutanedioic acid;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]-2-methylbutan-2-ol
CID 44411542
2,3-Dihydroxybutanedioic acid;1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]-2-methylpropan-2-ol
CID 44411535
Benzeneethanamine, alpha-methyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CID 14142530
1-Phenylethanamine 2,3-dihydroxysuccinate
CID 290057
(R)-2-(2,5-difluorophenyl)pyrrolidine (R)-2-hydroxysuccinate
CID 131747725
2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
CID 90675032
(S)-1-[3,5-Bis(trifluoromethyl)phenyl]-N-methylethylamine-(R)-2-hydroxybutanedioic acid (1/1)
CID 139075750
(R)-1-(3,5-Bis(trifluoromethyl)phenyl)-N-methylethanamine(S)-2-Hydroxysuccinate
CID 23726385
Benzeneethanamine, N,alpha-dimethyl-, (alphaR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CID 44149483

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid (CID 87241526) is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid.
What is the SMILES notation for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The canonical SMILES for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid is CN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)C[C@@H](O)C(=O)O.
What is the InChIKey of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The InChIKey is HBPYTBKIFYFGLU-NUWJCLQKSA-N. The full InChI is InChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;2-/m11/s1.
What are the key properties of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid has a molecular weight of 405.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid is sourced from PubChem (CID 87241526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).