(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane

C14H17F3N2O — CID 66742245

IUPAC(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1ccc(OCC[C@@H]2C[C@H]3C[C@H]3CN2)nc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-1-2-13(19-8-11)20-4-3-12-6-9-5-10(9)7-18-12/h1-2,8-10,12,18H,3-7H2/t9-,10+,12-/m1/s1
InChIKeyZXWDLSMVTUUXAK-JFGNBEQYSA-N
MW286.30 g/mol
LogP2.87
Rot. Bonds4

About (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane

(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 66742245) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane
PubChem CID66742245
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)c1ccc(OCC[C@@H]2C[C@H]3C[C@H]3CN2)nc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-1-2-13(19-8-11)20-4-3-12-6-9-5-10(9)7-18-12/h1-2,8-10,12,18H,3-7H2/t9-,10+,12-/m1/s1
InChIKeyZXWDLSMVTUUXAK-JFGNBEQYSA-N
XLogP2.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane (CID 66742245) is (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane is FC(F)(F)c1ccc(OCC[C@@H]2C[C@H]3C[C@H]3CN2)nc1.
What is the InChIKey of (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is ZXWDLSMVTUUXAK-JFGNBEQYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)11-1-2-13(19-8-11)20-4-3-12-6-9-5-10(9)7-18-12/h1-2,8-10,12,18H,3-7H2/t9-,10+,12-/m1/s1.
What are the key properties of (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane?
(1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 286.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 66742245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).