4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde

C11H14F2N2O — CID 105485375

IUPAC4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde
SMILESCC(C)n1nc(C=O)c2c1CCCC2(F)F
InChIInChI=1S/C11H14F2N2O/c1-7(2)15-9-4-3-5-11(12,13)10(9)8(6-16)14-15/h6-7H,3-5H2,1-2H3
InChIKeyANVRNKNQAHHURV-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.70
Rot. Bonds2

About 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde

4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde (PubChem CID 105485375) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde
PubChem CID105485375
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde
SMILESCC(C)n1nc(C=O)c2c1CCCC2(F)F
InChIInChI=1S/C11H14F2N2O/c1-7(2)15-9-4-3-5-11(12,13)10(9)8(6-16)14-15/h6-7H,3-5H2,1-2H3
InChIKeyANVRNKNQAHHURV-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde (CID 105485375) is 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde is CC(C)n1nc(C=O)c2c1CCCC2(F)F.
What is the InChIKey of 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde?
The InChIKey is ANVRNKNQAHHURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-7(2)15-9-4-3-5-11(12,13)10(9)8(6-16)14-15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde?
4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde has a molecular weight of 228.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-propan-2-yl-6,7-dihydro-5H-indazole-3-carbaldehyde is sourced from PubChem (CID 105485375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).