N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine

C20H24F3NO5 — CID 10993396

IUPACN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](/N=C(/c3ccccc3)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C20H24F3NO5/c1-18(2)25-10-12(27-18)14-13(15-17(26-14)29-19(3,4)28-15)24-16(20(21,22)23)11-8-6-5-7-9-11/h5-9,12-15,17H,10H2,1-4H3/b24-16-/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLSEYHUQPMUPPNP-DYHQOIDCSA-N
MW415.41 g/mol
LogP3.43
Rot. Bonds3

About N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine

N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine (PubChem CID 10993396) has the molecular formula C20H24F3NO5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine.

Molecular Properties

Compound NameN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine
PubChem CID10993396
Molecular FormulaC20H24F3NO5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC NameN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](/N=C(/c3ccccc3)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C20H24F3NO5/c1-18(2)25-10-12(27-18)14-13(15-17(26-14)29-19(3,4)28-15)24-16(20(21,22)23)11-8-6-5-7-9-11/h5-9,12-15,17H,10H2,1-4H3/b24-16-/t12-,13+,14-,15-,17-/m1/s1
InChIKeyLSEYHUQPMUPPNP-DYHQOIDCSA-N
XLogP3.43
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine?
The IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine (CID 10993396) is N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine.
What is the SMILES notation for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine?
The canonical SMILES for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](/N=C(/c3ccccc3)C(F)(F)F)[C@H]2O1.
What is the InChIKey of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine?
The InChIKey is LSEYHUQPMUPPNP-DYHQOIDCSA-N. The full InChI is InChI=1S/C20H24F3NO5/c1-18(2)25-10-12(27-18)14-13(15-17(26-14)29-19(3,4)28-15)24-16(20(21,22)23)11-8-6-5-7-9-11/h5-9,12-15,17H,10H2,1-4H3/b24-16-/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine?
N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine has a molecular weight of 415.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoro-1-phenylethanimine is sourced from PubChem (CID 10993396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).