tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate

C17H23BrFNO3 — CID 155577015

IUPACtert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CF)OCC1Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(21)20-10-15(9-19)22-11-14(20)8-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3
InChIKeyJYMMIIFBRDEORT-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate

tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate (PubChem CID 155577015) has the molecular formula C17H23BrFNO3 and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate
PubChem CID155577015
Molecular FormulaC17H23BrFNO3
Molecular Weight388.28 g/mol
Exact Mass387.08
IUPAC Nametert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CF)OCC1Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(21)20-10-15(9-19)22-11-14(20)8-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3
InChIKeyJYMMIIFBRDEORT-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate (CID 155577015) is tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(CF)OCC1Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate?
The InChIKey is JYMMIIFBRDEORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO3/c1-17(2,3)23-16(21)20-10-15(9-19)22-11-14(20)8-12-4-6-13(18)7-5-12/h4-7,14-15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate?
tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate has a molecular weight of 388.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-bromophenyl)methyl]-2-(fluoromethyl)morpholine-4-carboxylate is sourced from PubChem (CID 155577015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).