[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate

C15H14ClF3N2O4 — CID 153325860

IUPAC[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
SMILESNC12CC(N(OC(=O)C(F)(F)F)C(=O)COc3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C15H14ClF3N2O4/c16-9-1-3-10(4-2-9)24-5-11(22)21(25-12(23)15(17,18)19)14-6-13(20,7-14)8-14/h1-4H,5-8,20H2
InChIKeyNQPUUSULIFWMIX-UHFFFAOYSA-N
MW378.73 g/mol
LogP2.20
Rot. Bonds4

About [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate

[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 153325860) has the molecular formula C15H14ClF3N2O4 and a molecular weight of 378.73 g/mol. Its IUPAC name is [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
PubChem CID153325860
Molecular FormulaC15H14ClF3N2O4
Molecular Weight378.73 g/mol
Exact Mass378.06
IUPAC Name[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
SMILESNC12CC(N(OC(=O)C(F)(F)F)C(=O)COc3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C15H14ClF3N2O4/c16-9-1-3-10(4-2-9)24-5-11(22)21(25-12(23)15(17,18)19)14-6-13(20,7-14)8-14/h1-4H,5-8,20H2
InChIKeyNQPUUSULIFWMIX-UHFFFAOYSA-N
XLogP2.20
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(4-chlorophenoxy)propan-2-one
CID 161322411
2-(4-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
CID 60747870
N-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(4-chlorophenoxy)acetamide
CID 155254690
[(4-aminocyclohexyl)-[2-(4-chloro-3-fluorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate
CID 156689163
2-(4-chlorophenoxy)-N-propan-2-ylacetohydrazide
CID 68818842
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79290860
2-(4-chlorophenoxy)-N-cycloheptyl-N-methylacetamide
CID 55468954
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
N-(2-bromocyclohexyl)-2-(4-chlorophenoxy)-N-methylacetamide
CID 102638440
1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
CID 13117302
4-[2-(4-chlorophenoxy)acetyl]piperazine-2,6-dione
CID 66085312

Frequently Asked Questions

What is the IUPAC name of [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate (CID 153325860) is [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate is NC12CC(N(OC(=O)C(F)(F)F)C(=O)COc3ccc(Cl)cc3)(C1)C2.
What is the InChIKey of [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is NQPUUSULIFWMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4/c16-9-1-3-10(4-2-9)24-5-11(22)21(25-12(23)15(17,18)19)14-6-13(20,7-14)8-14/h1-4H,5-8,20H2.
What are the key properties of [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate?
[(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 378.73 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-1-bicyclo[1.1.1]pentanyl)-[2-(4-chlorophenoxy)acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153325860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).