1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

C19H22ClF6N3O3 — CID 71657395

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(Cl)cccc2N2CCOCC2)CC1
InChIInChI=1S/C19H22ClF6N3O3/c20-14-2-1-3-15(28-8-10-31-11-9-28)13(14)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2
InChIKeyMMEDAUQDZWXSPI-UHFFFAOYSA-N
MW489.84 g/mol
LogP3.92
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71657395) has the molecular formula C19H22ClF6N3O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71657395
Molecular FormulaC19H22ClF6N3O3
Molecular Weight489.84 g/mol
Exact Mass489.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(Cl)cccc2N2CCOCC2)CC1
InChIInChI=1S/C19H22ClF6N3O3/c20-14-2-1-3-15(28-8-10-31-11-9-28)13(14)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2
InChIKeyMMEDAUQDZWXSPI-UHFFFAOYSA-N
XLogP3.92
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.84
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (CID 71657395) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(Cl)cccc2N2CCOCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is MMEDAUQDZWXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF6N3O3/c20-14-2-1-3-15(28-8-10-31-11-9-28)13(14)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 489.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-6-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71657395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).