(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid

C18H18F3NO3 — CID 67076873

IUPAC(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(O)[C@H]([C@H](O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)16(23)15(17(24)25)22(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15-16,23H,11-12H2,(H,24,25)/t15-,16-/m0/s1
InChIKeyXZTZZLAARQRHAR-HOTGVXAUSA-N
MW353.34 g/mol
LogP3.07
Rot. Bonds7

About (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid

(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid (PubChem CID 67076873) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
PubChem CID67076873
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(O)[C@H]([C@H](O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)16(23)15(17(24)25)22(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15-16,23H,11-12H2,(H,24,25)/t15-,16-/m0/s1
InChIKeyXZTZZLAARQRHAR-HOTGVXAUSA-N
XLogP3.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid (CID 67076873) is (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid is O=C(O)[C@H]([C@H](O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The InChIKey is XZTZZLAARQRHAR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)16(23)15(17(24)25)22(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15-16,23H,11-12H2,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid?
(2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 67076873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).