1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone

C10H12F3NO2 — CID 167725905

IUPAC1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESC#CC1(CC)COCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-9(4-2)7-16-6-5-14(9)8(15)10(11,12)13/h1H,4-7H2,2H3
InChIKeyNRBRZNLOJWSZSG-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.19
Rot. Bonds1

About 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone

1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 167725905) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone
PubChem CID167725905
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESC#CC1(CC)COCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-9(4-2)7-16-6-5-14(9)8(15)10(11,12)13/h1H,4-7H2,2H3
InChIKeyNRBRZNLOJWSZSG-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone (CID 167725905) is 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone is C#CC1(CC)COCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is NRBRZNLOJWSZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-3-9(4-2)7-16-6-5-14(9)8(15)10(11,12)13/h1H,4-7H2,2H3.
What are the key properties of 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone?
1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 235.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167725905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).