1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine

C13H20F2N4O — CID 78997921

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
SMILESFC(F)n1ccnc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C13H20F2N4O/c14-13(15)19-5-3-17-12(19)7-16-6-11-8-18-4-1-2-10(18)9-20-11/h3,5,10-11,13,16H,1-2,4,6-9H2
InChIKeySDBXXDGDIXEZHN-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.23
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine (PubChem CID 78997921) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
PubChem CID78997921
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
SMILESFC(F)n1ccnc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C13H20F2N4O/c14-13(15)19-5-3-17-12(19)7-16-6-11-8-18-4-1-2-10(18)9-20-11/h3,5,10-11,13,16H,1-2,4,6-9H2
InChIKeySDBXXDGDIXEZHN-UHFFFAOYSA-N
XLogP1.23
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine (CID 78997921) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine is FC(F)n1ccnc1CNCC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
The InChIKey is SDBXXDGDIXEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O/c14-13(15)19-5-3-17-12(19)7-16-6-11-8-18-4-1-2-10(18)9-20-11/h3,5,10-11,13,16H,1-2,4,6-9H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine has a molecular weight of 286.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine is sourced from PubChem (CID 78997921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).