morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone

C18H23BF3NO4 — CID 59392704

IUPACmorpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C18H23BF3NO4/c1-16(2)17(3,4)27-19(26-16)12-5-6-13(14(11-12)18(20,21)22)15(24)23-7-9-25-10-8-23/h5-6,11H,7-10H2,1-4H3
InChIKeyDTYCNSLSLXIRTL-UHFFFAOYSA-N
MW385.19 g/mol
LogP2.48
Rot. Bonds2

About morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone

morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone (PubChem CID 59392704) has the molecular formula C18H23BF3NO4 and a molecular weight of 385.19 g/mol. Its IUPAC name is morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone
PubChem CID59392704
Molecular FormulaC18H23BF3NO4
Molecular Weight385.19 g/mol
Exact Mass385.17
IUPAC Namemorpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C18H23BF3NO4/c1-16(2)17(3,4)27-19(26-16)12-5-6-13(14(11-12)18(20,21)22)15(24)23-7-9-25-10-8-23/h5-6,11H,7-10H2,1-4H3
InChIKeyDTYCNSLSLXIRTL-UHFFFAOYSA-N
XLogP2.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone (CID 59392704) is morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is DTYCNSLSLXIRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO4/c1-16(2)17(3,4)27-19(26-16)12-5-6-13(14(11-12)18(20,21)22)15(24)23-7-9-25-10-8-23/h5-6,11H,7-10H2,1-4H3.
What are the key properties of morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone?
morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 385.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59392704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).