5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde

C9H8F2N2O — CID 166113186

IUPAC5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde
SMILESO=Cc1n[nH]c2c1CC1C(C2)C1(F)F
InChIInChI=1S/C9H8F2N2O/c10-9(11)5-1-4-7(2-6(5)9)12-13-8(4)3-14/h3,5-6H,1-2H2,(H,12,13)
InChIKeyCDGAIRCRMFCEPB-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.20
Rot. Bonds1

About 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde

5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde (PubChem CID 166113186) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde.

Molecular Properties

Compound Name5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde
PubChem CID166113186
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde
SMILESO=Cc1n[nH]c2c1CC1C(C2)C1(F)F
InChIInChI=1S/C9H8F2N2O/c10-9(11)5-1-4-7(2-6(5)9)12-13-8(4)3-14/h3,5-6H,1-2H2,(H,12,13)
InChIKeyCDGAIRCRMFCEPB-UHFFFAOYSA-N
XLogP1.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde?
The IUPAC name of 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde (CID 166113186) is 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde.
What is the SMILES notation for 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde?
The canonical SMILES for 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde is O=Cc1n[nH]c2c1CC1C(C2)C1(F)F.
What is the InChIKey of 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde?
The InChIKey is CDGAIRCRMFCEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c10-9(11)5-1-4-7(2-6(5)9)12-13-8(4)3-14/h3,5-6H,1-2H2,(H,12,13).
What are the key properties of 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde?
5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde has a molecular weight of 198.17 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4,4a,5a,6-tetrahydro-1H-cyclopropa[f]indazole-3-carbaldehyde is sourced from PubChem (CID 166113186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).