5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol

C11H14F2N2O2 — CID 166113860

IUPAC5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol
SMILESCC12Cc3[nH]nc(C=O)c3CC1C2(F)F.CO
InChIInChI=1S/C10H10F2N2O.CH4O/c1-9-3-6-5(7(4-15)14-13-6)2-8(9)10(9,11)12;1-2/h4,8H,2-3H2,1H3,(H,13,14);2H,1H3
InChIKeyPXVGDPDJKWMUEP-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.20
Rot. Bonds1

About 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol

5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol (PubChem CID 166113860) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol.

Molecular Properties

Compound Name5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol
PubChem CID166113860
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol
SMILESCC12Cc3[nH]nc(C=O)c3CC1C2(F)F.CO
InChIInChI=1S/C10H10F2N2O.CH4O/c1-9-3-6-5(7(4-15)14-13-6)2-8(9)10(9,11)12;1-2/h4,8H,2-3H2,1H3,(H,13,14);2H,1H3
InChIKeyPXVGDPDJKWMUEP-UHFFFAOYSA-N
XLogP1.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol?
The IUPAC name of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol (CID 166113860) is 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol.
What is the SMILES notation for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol?
The canonical SMILES for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol is CC12Cc3[nH]nc(C=O)c3CC1C2(F)F.CO.
What is the InChIKey of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol?
The InChIKey is PXVGDPDJKWMUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O.CH4O/c1-9-3-6-5(7(4-15)14-13-6)2-8(9)10(9,11)12;1-2/h4,8H,2-3H2,1H3,(H,13,14);2H,1H3.
What are the key properties of 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol?
5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol has a molecular weight of 244.24 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carbaldehyde;methanol is sourced from PubChem (CID 166113860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).