tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate

C18H23F2NO4 — CID 155687500

IUPACtert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate
SMILESCC(=O)c1cccc(C(F)(F)C2COCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23F2NO4/c1-12(22)13-6-5-7-14(10-13)18(19,20)15-11-24-9-8-21(15)16(23)25-17(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3
InChIKeyCYCRHBRCIPXZEN-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate

tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate (PubChem CID 155687500) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate
PubChem CID155687500
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate
SMILESCC(=O)c1cccc(C(F)(F)C2COCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23F2NO4/c1-12(22)13-6-5-7-14(10-13)18(19,20)15-11-24-9-8-21(15)16(23)25-17(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3
InChIKeyCYCRHBRCIPXZEN-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate (CID 155687500) is tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate is CC(=O)c1cccc(C(F)(F)C2COCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate?
The InChIKey is CYCRHBRCIPXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-12(22)13-6-5-7-14(10-13)18(19,20)15-11-24-9-8-21(15)16(23)25-17(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate?
tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate is sourced from PubChem (CID 155687500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).