4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid

C15H14ClF3N2O3 — CID 155212978

IUPAC4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CC3(CNC3)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13ClN2O.C2HF3O2/c14-12-3-10(2-1-9(12)6-15)17-11-4-13(5-11)7-16-8-13;3-2(4,5)1(6)7/h1-3,11,16H,4-5,7-8H2;(H,6,7)
InChIKeyHKTBSZRFXNJXQD-UHFFFAOYSA-N
MW362.74 g/mol
LogP2.98
Rot. Bonds2

About 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid

4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155212978) has the molecular formula C15H14ClF3N2O3 and a molecular weight of 362.74 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155212978
Molecular FormulaC15H14ClF3N2O3
Molecular Weight362.74 g/mol
Exact Mass362.06
IUPAC Name4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OC2CC3(CNC3)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13ClN2O.C2HF3O2/c14-12-3-10(2-1-9(12)6-15)17-11-4-13(5-11)7-16-8-13;3-2(4,5)1(6)7/h1-3,11,16H,4-5,7-8H2;(H,6,7)
InChIKeyHKTBSZRFXNJXQD-UHFFFAOYSA-N
XLogP2.98
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid (CID 155212978) is 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(OC2CC3(CNC3)C2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HKTBSZRFXNJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O.C2HF3O2/c14-12-3-10(2-1-9(12)6-15)17-11-4-13(5-11)7-16-8-13;3-2(4,5)1(6)7/h1-3,11,16H,4-5,7-8H2;(H,6,7).
What are the key properties of 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 362.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).