1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine

C18H22F2N6O — CID 143674505

IUPAC1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESFc1ccc(F)cc1.[H]/N=C/C=N/c1n[nH]c2c1CN(C1COC[C@@H](N)C1)C2
InChIInChI=1S/C12H18N6O.C6H4F2/c13-1-2-15-12-10-4-18(5-11(10)16-17-12)9-3-8(14)6-19-7-9;7-5-1-2-6(8)4-3-5/h1-2,8-9,13H,3-7,14H2,(H,16,17);1-4H/b13-1+,15-2+;/t8-,9?;/m0./s1
InChIKeySCEAHCCZOYHYOI-VFSCUJBOSA-N
MW376.41 g/mol
LogP2.16
Rot. Bonds3

About 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine

1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (PubChem CID 143674505) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
PubChem CID143674505
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESFc1ccc(F)cc1.[H]/N=C/C=N/c1n[nH]c2c1CN(C1COC[C@@H](N)C1)C2
InChIInChI=1S/C12H18N6O.C6H4F2/c13-1-2-15-12-10-4-18(5-11(10)16-17-12)9-3-8(14)6-19-7-9;7-5-1-2-6(8)4-3-5/h1-2,8-9,13H,3-7,14H2,(H,16,17);1-4H/b13-1+,15-2+;/t8-,9?;/m0./s1
InChIKeySCEAHCCZOYHYOI-VFSCUJBOSA-N
XLogP2.16
TPSA103.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
CID 143583699
5-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carbonitrile
CID 123229251
5-[(6R)-5-amino-6-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
CID 70274148
5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
CID 145135463
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]propanamide
CID 127035376
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
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
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
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
9-[3-(4-fluorophenoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 18918124
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-1H-imidazole-5-sulfonamide
CID 127035569

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The IUPAC name of 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (CID 143674505) is 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine.
What is the SMILES notation for 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The canonical SMILES for 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is Fc1ccc(F)cc1.[H]/N=C/C=N/c1n[nH]c2c1CN(C1COC[C@@H](N)C1)C2.
What is the InChIKey of 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The InChIKey is SCEAHCCZOYHYOI-VFSCUJBOSA-N. The full InChI is InChI=1S/C12H18N6O.C6H4F2/c13-1-2-15-12-10-4-18(5-11(10)16-17-12)9-3-8(14)6-19-7-9;7-5-1-2-6(8)4-3-5/h1-2,8-9,13H,3-7,14H2,(H,16,17);1-4H/b13-1+,15-2+;/t8-,9?;/m0./s1.
What are the key properties of 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine has a molecular weight of 376.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 143674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).