1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C21H35F2N3O — CID 144608203

IUPAC1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC.CNC1COCC(N2CC3CC(N)CC3C2)C1.Fc1ccc(F)cc1
InChIInChI=1S/C13H25N3O.C6H4F2.C2H6/c1-15-12-4-13(8-17-7-12)16-5-9-2-11(14)3-10(9)6-16;7-5-1-2-6(8)4-3-5;1-2/h9-13,15H,2-8,14H2,1H3;1-4H;1-2H3
InChIKeyRHUYIPQJPQBKNL-UHFFFAOYSA-N
MW383.53 g/mol
LogP3.02
Rot. Bonds2

About 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 144608203) has the molecular formula C21H35F2N3O and a molecular weight of 383.53 g/mol. Its IUPAC name is 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID144608203
Molecular FormulaC21H35F2N3O
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC.CNC1COCC(N2CC3CC(N)CC3C2)C1.Fc1ccc(F)cc1
InChIInChI=1S/C13H25N3O.C6H4F2.C2H6/c1-15-12-4-13(8-17-7-12)16-5-9-2-11(14)3-10(9)6-16;7-5-1-2-6(8)4-3-5;1-2/h9-13,15H,2-8,14H2,1H3;1-4H;1-2H3
InChIKeyRHUYIPQJPQBKNL-UHFFFAOYSA-N
XLogP3.02
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Related Compounds

5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
CID 144608189
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol
CID 144608037
3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 123275553
1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
9-[3-(4-fluorophenoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 18918124
ethane;6-methyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.1]heptane
CID 171824253
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
CID 118340970
N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
CID 90127932
(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
CID 143583699
5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
CID 145135463

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 144608203) is 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CC.CNC1COCC(N2CC3CC(N)CC3C2)C1.Fc1ccc(F)cc1.
What is the InChIKey of 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is RHUYIPQJPQBKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.C6H4F2.C2H6/c1-15-12-4-13(8-17-7-12)16-5-9-2-11(14)3-10(9)6-16;7-5-1-2-6(8)4-3-5;1-2/h9-13,15H,2-8,14H2,1H3;1-4H;1-2H3.
What are the key properties of 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 383.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 144608203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).