(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol

C13H21F3N2O — CID 163845906

IUPAC(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol
SMILESCC(C)N1C2CCC1CN(/C(O)=C\CC(F)(F)F)C2
InChIInChI=1S/C13H21F3N2O/c1-9(2)18-10-3-4-11(18)8-17(7-10)12(19)5-6-13(14,15)16/h5,9-11,19H,3-4,6-8H2,1-2H3/b12-5+
InChIKeyOQCVFGQXJWPTPP-LFYBBSHMSA-N
MW278.32 g/mol
LogP2.90
Rot. Bonds3

About (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol

(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol (PubChem CID 163845906) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol
PubChem CID163845906
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol
SMILESCC(C)N1C2CCC1CN(/C(O)=C\CC(F)(F)F)C2
InChIInChI=1S/C13H21F3N2O/c1-9(2)18-10-3-4-11(18)8-17(7-10)12(19)5-6-13(14,15)16/h5,9-11,19H,3-4,6-8H2,1-2H3/b12-5+
InChIKeyOQCVFGQXJWPTPP-LFYBBSHMSA-N
XLogP2.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol?
The IUPAC name of (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol (CID 163845906) is (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol?
The canonical SMILES for (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol is CC(C)N1C2CCC1CN(/C(O)=C\CC(F)(F)F)C2.
What is the InChIKey of (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol?
The InChIKey is OQCVFGQXJWPTPP-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-9(2)18-10-3-4-11(18)8-17(7-10)12(19)5-6-13(14,15)16/h5,9-11,19H,3-4,6-8H2,1-2H3/b12-5+.
What are the key properties of (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol?
(E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol has a molecular weight of 278.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)but-1-en-1-ol is sourced from PubChem (CID 163845906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).