(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole

C7H8F2N2 — CID 171780642

IUPAC(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole
SMILESF[C@H]1[C@@H]2CC=CC=C2NN1F
InChIInChI=1S/C7H8F2N2/c8-7-5-3-1-2-4-6(5)10-11(7)9/h1-2,4-5,7,10H,3H2/t5-,7-/m1/s1
InChIKeyPLDKELXHKZIQPR-IYSWYEEDSA-N
MW158.15 g/mol
LogP1.45
Rot. Bonds

About (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole

(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole (PubChem CID 171780642) has the molecular formula C7H8F2N2 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole.

Molecular Properties

Compound Name(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole
PubChem CID171780642
Molecular FormulaC7H8F2N2
Molecular Weight158.15 g/mol
Exact Mass158.07
IUPAC Name(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole
SMILESF[C@H]1[C@@H]2CC=CC=C2NN1F
InChIInChI=1S/C7H8F2N2/c8-7-5-3-1-2-4-6(5)10-11(7)9/h1-2,4-5,7,10H,3H2/t5-,7-/m1/s1
InChIKeyPLDKELXHKZIQPR-IYSWYEEDSA-N
XLogP1.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole?
The IUPAC name of (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole (CID 171780642) is (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole.
What is the SMILES notation for (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole?
The canonical SMILES for (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole is F[C@H]1[C@@H]2CC=CC=C2NN1F.
What is the InChIKey of (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole?
The InChIKey is PLDKELXHKZIQPR-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H8F2N2/c8-7-5-3-1-2-4-6(5)10-11(7)9/h1-2,4-5,7,10H,3H2/t5-,7-/m1/s1.
What are the key properties of (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole?
(3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole has a molecular weight of 158.15 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2,3-difluoro-1,3,3a,4-tetrahydroindazole is sourced from PubChem (CID 171780642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).