N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide

C18H20ClF3N2O — CID 18545197

IUPACN-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCN1C2C=C(c3ccc(Cl)cc3)CC1CC2)C(F)(F)F
InChIInChI=1S/C18H20ClF3N2O/c19-14-4-2-12(3-5-14)13-10-15-6-7-16(11-13)24(15)9-1-8-23-17(25)18(20,21)22/h2-5,10,15-16H,1,6-9,11H2,(H,23,25)
InChIKeySBEQROJQPAJMDX-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.03
Rot. Bonds5

About N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 18545197) has the molecular formula C18H20ClF3N2O and a molecular weight of 372.82 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID18545197
Molecular FormulaC18H20ClF3N2O
Molecular Weight372.82 g/mol
Exact Mass372.12
IUPAC NameN-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCN1C2C=C(c3ccc(Cl)cc3)CC1CC2)C(F)(F)F
InChIInChI=1S/C18H20ClF3N2O/c19-14-4-2-12(3-5-14)13-10-15-6-7-16(11-13)24(15)9-1-8-23-17(25)18(20,21)22/h2-5,10,15-16H,1,6-9,11H2,(H,23,25)
InChIKeySBEQROJQPAJMDX-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide (CID 18545197) is N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide is O=C(NCCCN1C2C=C(c3ccc(Cl)cc3)CC1CC2)C(F)(F)F.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is SBEQROJQPAJMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O/c19-14-4-2-12(3-5-14)13-10-15-6-7-16(11-13)24(15)9-1-8-23-17(25)18(20,21)22/h2-5,10,15-16H,1,6-9,11H2,(H,23,25).
What are the key properties of N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 372.82 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18545197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).