(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine

C15H20F3N5O — CID 128976632

IUPAC(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1nccn1CC(F)(F)F
InChIInChI=1S/C15H20F3N5O/c1-2-22-6-5-20-14(22)13-11(3-8-24-13)21-9-12-19-4-7-23(12)10-15(16,17)18/h4-7,11,13,21H,2-3,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyJLTAGPUKCMKVLU-AAEUAGOBSA-N
MW343.35 g/mol
LogP2.28
Rot. Bonds6

About (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine (PubChem CID 128976632) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine
PubChem CID128976632
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1nccn1CC(F)(F)F
InChIInChI=1S/C15H20F3N5O/c1-2-22-6-5-20-14(22)13-11(3-8-24-13)21-9-12-19-4-7-23(12)10-15(16,17)18/h4-7,11,13,21H,2-3,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyJLTAGPUKCMKVLU-AAEUAGOBSA-N
XLogP2.28
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine (CID 128976632) is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine is CCn1ccnc1[C@H]1OCC[C@@H]1NCc1nccn1CC(F)(F)F.
What is the InChIKey of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine?
The InChIKey is JLTAGPUKCMKVLU-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-2-22-6-5-20-14(22)13-11(3-8-24-13)21-9-12-19-4-7-23(12)10-15(16,17)18/h4-7,11,13,21H,2-3,8-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine?
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine has a molecular weight of 343.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxolan-3-amine is sourced from PubChem (CID 128976632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).