tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate

C22H24ClF2NO4 — CID 90946461

IUPACtert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2cccc(F)c2Oc2ccc(F)cc2Cl)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-16(13-26)11-14-5-4-6-18(25)20(14)29-19-8-7-15(24)12-17(19)23/h4-8,12,16H,9-11,13H2,1-3H3
InChIKeyHPJHIIMQJRGLHJ-UHFFFAOYSA-N
MW439.89 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate (PubChem CID 90946461) has the molecular formula C22H24ClF2NO4 and a molecular weight of 439.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
PubChem CID90946461
Molecular FormulaC22H24ClF2NO4
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2cccc(F)c2Oc2ccc(F)cc2Cl)C1
InChIInChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-16(13-26)11-14-5-4-6-18(25)20(14)29-19-8-7-15(24)12-17(19)23/h4-8,12,16H,9-11,13H2,1-3H3
InChIKeyHPJHIIMQJRGLHJ-UHFFFAOYSA-N
XLogP5.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
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CID 171773376
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 72634623
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
tert-butyl 2-[[3-chloro-2-(2-methyl-1,3-oxazol-5-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773306
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093
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CID 95552061
tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
CID 176912813
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate (CID 90946461) is tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2cccc(F)c2Oc2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate?
The InChIKey is HPJHIIMQJRGLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2NO4/c1-22(2,3)30-21(27)26-9-10-28-16(13-26)11-14-5-4-6-18(25)20(14)29-19-8-7-15(24)12-17(19)23/h4-8,12,16H,9-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate has a molecular weight of 439.89 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 90946461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).