(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone

C13H15F3N2O2 — CID 116629412

IUPAC(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCCC1(N)CN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H15F3N2O2/c1-2-12(17)7-18(8-12)11(19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6H,2,7-8,17H2,1H3
InChIKeyWKZZCGJQIBTLFJ-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.15
Rot. Bonds3

About (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone

(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 116629412) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID116629412
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
SMILESCCC1(N)CN(C(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H15F3N2O2/c1-2-12(17)7-18(8-12)11(19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6H,2,7-8,17H2,1H3
InChIKeyWKZZCGJQIBTLFJ-UHFFFAOYSA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
CID 66084388
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
2-(4-chlorophenoxy)-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 55862457
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
N-butan-2-yl-2-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 134043731

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone (CID 116629412) is (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone is CCC1(N)CN(C(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is WKZZCGJQIBTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-2-12(17)7-18(8-12)11(19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6H,2,7-8,17H2,1H3.
What are the key properties of (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone?
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 288.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116629412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).