[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

C20H19ClF4N2O3 — CID 123137258

IUPAC[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC(CN1CCOC(c2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H19ClF4N2O3/c21-14-4-6-16(7-5-14)26-19(28)30-18(20(23,24)25)12-27-8-9-29-17(11-27)13-2-1-3-15(22)10-13/h1-7,10,17-18H,8-9,11-12H2,(H,26,28)
InChIKeyBCSJRUCJIVOTCX-UHFFFAOYSA-N
MW446.83 g/mol
LogP5.03
Rot. Bonds5

About [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 123137258) has the molecular formula C20H19ClF4N2O3 and a molecular weight of 446.83 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID123137258
Molecular FormulaC20H19ClF4N2O3
Molecular Weight446.83 g/mol
Exact Mass446.10
IUPAC Name[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OC(CN1CCOC(c2cccc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H19ClF4N2O3/c21-14-4-6-16(7-5-14)26-19(28)30-18(20(23,24)25)12-27-8-9-29-17(11-27)13-2-1-3-15(22)10-13/h1-7,10,17-18H,8-9,11-12H2,(H,26,28)
InChIKeyBCSJRUCJIVOTCX-UHFFFAOYSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
CID 123444103
[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
CID 123166052
[(2S)-3-[(2R)-2-(3-chlorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] carbamate
CID 142726077
[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
CID 123621417
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-(3-fluorophenyl)acetamide
CID 60504856
(2R)-2-(3,4-difluorophenyl)-4-[(2S)-2-[(2S)-3-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]morpholine
CID 142767961
1-(4-fluorophenyl)-2-[2-(3-fluorophenyl)morpholin-4-yl]ethanol
CID 110928538
4-[(2S)-2-(3-fluorophenyl)morpholin-4-yl]butanoic acid
CID 124606773
[(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate
CID 90136046
1-[2-(3-fluorophenyl)morpholin-4-yl]-3-phenoxypropan-2-ol;hydrochloride
CID 138958982
1-chloroethenyl (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 174559637
4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(3-fluorophenyl)morpholine
CID 86795528

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate (CID 123137258) is [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OC(CN1CCOC(c2cccc(F)c2)C1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is BCSJRUCJIVOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N2O3/c21-14-4-6-16(7-5-14)26-19(28)30-18(20(23,24)25)12-27-8-9-29-17(11-27)13-2-1-3-15(22)10-13/h1-7,10,17-18H,8-9,11-12H2,(H,26,28).
What are the key properties of [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 446.83 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 123137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).