(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C15H17ClF3NO3 — CID 138597456

IUPAC(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClNO.C2HF3O2/c14-9-1-5-12(6-2-9)16-13-7-10-3-4-11(8-13)15-10;3-2(4,5)1(6)7/h1-2,5-6,10-11,13,15H,3-4,7-8H2;(H,6,7)/t10-,11+,13?;
InChIKeyLRCLVPIOQLCXHC-KMSYIUAQSA-N
MW351.75 g/mol
LogP3.64
Rot. Bonds2

About (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 138597456) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID138597456
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Name(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESClc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClNO.C2HF3O2/c14-9-1-5-12(6-2-9)16-13-7-10-3-4-11(8-13)15-10;3-2(4,5)1(6)7/h1-2,5-6,10-11,13,15H,3-4,7-8H2;(H,6,7)/t10-,11+,13?;
InChIKeyLRCLVPIOQLCXHC-KMSYIUAQSA-N
XLogP3.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 138597456) is (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is Clc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is LRCLVPIOQLCXHC-KMSYIUAQSA-N. The full InChI is InChI=1S/C13H16ClNO.C2HF3O2/c14-9-1-5-12(6-2-9)16-13-7-10-3-4-11(8-13)15-10;3-2(4,5)1(6)7/h1-2,5-6,10-11,13,15H,3-4,7-8H2;(H,6,7)/t10-,11+,13?;.
What are the key properties of (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 351.75 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138597456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).