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

C15H17F6NO5 — CID 139075750

IUPAC(1S)-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-/m01/s1
InChIKeyHBPYTBKIFYFGLU-DUDYXQCISA-N
MW405.29 g/mol
LogP2.91
Rot. Bonds5

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

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid (PubChem CID 139075750) has the molecular formula C15H17F6NO5 and a molecular weight of 405.29 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid
PubChem CID139075750
Molecular FormulaC15H17F6NO5
Molecular Weight405.29 g/mol
Exact Mass405.10
IUPAC Name(1S)-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-/m01/s1
InChIKeyHBPYTBKIFYFGLU-DUDYXQCISA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid (CID 139075750) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The canonical SMILES for (1S)-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 (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
The InChIKey is HBPYTBKIFYFGLU-DUDYXQCISA-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-/m01/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid?
(1S)-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 (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R)-2-hydroxybutanedioic acid is sourced from PubChem (CID 139075750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).