1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C14H14F3NO3 — CID 175094664

IUPAC1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C1CNCCO1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H14F3NO3/c15-10-6-12(17)11(16)4-8(10)3-9(19)5-13(20)14-7-18-1-2-21-14/h4,6,14,18H,1-3,5,7H2
InChIKeyVRHXEMZSNHVLLB-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.16
Rot. Bonds5

About 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 175094664) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID175094664
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C1CNCCO1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H14F3NO3/c15-10-6-12(17)11(16)4-8(10)3-9(19)5-13(20)14-7-18-1-2-21-14/h4,6,14,18H,1-3,5,7H2
InChIKeyVRHXEMZSNHVLLB-UHFFFAOYSA-N
XLogP1.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 175094664) is 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione is O=C(CC(=O)C1CNCCO1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is VRHXEMZSNHVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-10-6-12(17)11(16)4-8(10)3-9(19)5-13(20)14-7-18-1-2-21-14/h4,6,14,18H,1-3,5,7H2.
What are the key properties of 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 301.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-2-yl-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 175094664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).