4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C17H25FN2O3 — CID 74419498

IUPAC4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)C1C2OCC(O2)C(NCc2ccc(F)cc2)C1O
InChIInChI=1S/C17H25FN2O3/c1-3-20(4-2)15-16(21)14(13-10-22-17(15)23-13)19-9-11-5-7-12(18)8-6-11/h5-8,13-17,19,21H,3-4,9-10H2,1-2H3
InChIKeyKELKADMIALCJSG-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.11
Rot. Bonds6

About 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74419498) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74419498
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)C1C2OCC(O2)C(NCc2ccc(F)cc2)C1O
InChIInChI=1S/C17H25FN2O3/c1-3-20(4-2)15-16(21)14(13-10-22-17(15)23-13)19-9-11-5-7-12(18)8-6-11/h5-8,13-17,19,21H,3-4,9-10H2,1-2H3
InChIKeyKELKADMIALCJSG-UHFFFAOYSA-N
XLogP1.11
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74419498) is 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is CCN(CC)C1C2OCC(O2)C(NCc2ccc(F)cc2)C1O.
What is the InChIKey of 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is KELKADMIALCJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-3-20(4-2)15-16(21)14(13-10-22-17(15)23-13)19-9-11-5-7-12(18)8-6-11/h5-8,13-17,19,21H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 324.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).