1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

C20H27F3N2O — CID 143553604

IUPAC1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H27F3N2O/c1-20(2,3)19(26)25-13-4-5-14(25)7-12(6-13)18(24)9-11-8-16(22)17(23)10-15(11)21/h8,10,12-14,18H,4-7,9,24H2,1-3H3
InChIKeyOPENXJPQPDPSIJ-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.79
Rot. Bonds3

About 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one

1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (PubChem CID 143553604) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
PubChem CID143553604
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC Name1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C20H27F3N2O/c1-20(2,3)19(26)25-13-4-5-14(25)7-12(6-13)18(24)9-11-8-16(22)17(23)10-15(11)21/h8,10,12-14,18H,4-7,9,24H2,1-3H3
InChIKeyOPENXJPQPDPSIJ-UHFFFAOYSA-N
XLogP3.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one (CID 143553604) is 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1C2CCC1CC(C(N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OPENXJPQPDPSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-20(2,3)19(26)25-13-4-5-14(25)7-12(6-13)18(24)9-11-8-16(22)17(23)10-15(11)21/h8,10,12-14,18H,4-7,9,24H2,1-3H3.
What are the key properties of 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one?
1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one has a molecular weight of 368.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143553604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).