3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine

C27H37F3N2O2 — CID 159753337

IUPAC3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine
SMILESCCC1C(C)OCC1(N)c1ccccc1F.CCC1OCC(N)(c2cccc(F)c2F)C1CC
InChIInChI=1S/C14H19F2NO.C13H18FNO/c1-3-9-12(4-2)18-8-14(9,17)10-6-5-7-11(15)13(10)16;1-3-10-9(2)16-8-13(10,15)11-6-4-5-7-12(11)14/h5-7,9,12H,3-4,8,17H2,1-2H3;4-7,9-10H,3,8,15H2,1-2H3
InChIKeyNDXZWQMEVASXSW-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.38
Rot. Bonds5

About 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine

3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine (PubChem CID 159753337) has the molecular formula C27H37F3N2O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine
PubChem CID159753337
Molecular FormulaC27H37F3N2O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine
SMILESCCC1C(C)OCC1(N)c1ccccc1F.CCC1OCC(N)(c2cccc(F)c2F)C1CC
InChIInChI=1S/C14H19F2NO.C13H18FNO/c1-3-9-12(4-2)18-8-14(9,17)10-6-5-7-11(15)13(10)16;1-3-10-9(2)16-8-13(10,15)11-6-4-5-7-12(11)14/h5-7,9,12H,3-4,8,17H2,1-2H3;4-7,9-10H,3,8,15H2,1-2H3
InChIKeyNDXZWQMEVASXSW-UHFFFAOYSA-N
XLogP5.38
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine?
The IUPAC name of 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine (CID 159753337) is 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine.
What is the SMILES notation for 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine?
The canonical SMILES for 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine is CCC1C(C)OCC1(N)c1ccccc1F.CCC1OCC(N)(c2cccc(F)c2F)C1CC.
What is the InChIKey of 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine?
The InChIKey is NDXZWQMEVASXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO.C13H18FNO/c1-3-9-12(4-2)18-8-14(9,17)10-6-5-7-11(15)13(10)16;1-3-10-9(2)16-8-13(10,15)11-6-4-5-7-12(11)14/h5-7,9,12H,3-4,8,17H2,1-2H3;4-7,9-10H,3,8,15H2,1-2H3.
What are the key properties of 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine?
3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine has a molecular weight of 478.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-4,5-diethyloxolan-3-amine;4-ethyl-3-(2-fluorophenyl)-5-methyloxolan-3-amine is sourced from PubChem (CID 159753337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).