1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate

C18H19F6N3O4 — CID 152567201

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C1CNc2ccccc2O1
InChIInChI=1S/C18H19F6N3O4/c19-17(20,21)15(18(22,23)24)31-16(29)27-7-5-10(6-8-27)26-14(28)13-9-25-11-3-1-2-4-12(11)30-13/h1-4,10,13,15,25H,5-9H2,(H,26,28)
InChIKeyYQSLVTSXLZJHMZ-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.07
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate (PubChem CID 152567201) has the molecular formula C18H19F6N3O4 and a molecular weight of 455.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate
PubChem CID152567201
Molecular FormulaC18H19F6N3O4
Molecular Weight455.36 g/mol
Exact Mass455.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C1CNc2ccccc2O1
InChIInChI=1S/C18H19F6N3O4/c19-17(20,21)15(18(22,23)24)31-16(29)27-7-5-10(6-8-27)26-14(28)13-9-25-11-3-1-2-4-12(11)30-13/h1-4,10,13,15,25H,5-9H2,(H,26,28)
InChIKeyYQSLVTSXLZJHMZ-UHFFFAOYSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate (CID 152567201) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate is O=C(NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C1CNc2ccccc2O1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate?
The InChIKey is YQSLVTSXLZJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N3O4/c19-17(20,21)15(18(22,23)24)31-16(29)27-7-5-10(6-8-27)26-14(28)13-9-25-11-3-1-2-4-12(11)30-13/h1-4,10,13,15,25H,5-9H2,(H,26,28).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate has a molecular weight of 455.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 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-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 152567201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).