(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]

C8H4ClF5N2O — CID 101063992

IUPAC(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]
SMILESFC1=C(F)[C@@]2(F)CN=N[C@@]2(F)C2(CO2)[C@]1(F)Cl
InChIInChI=1S/C8H4ClF5N2O/c9-7(13)4(11)3(10)5(12)1-15-16-8(5,14)6(7)2-17-6/h1-2H2/t5-,6?,7-,8+/m0/s1
InChIKeyMSGXVWCNUWNELP-SBEGJHHSSA-N
MW274.58 g/mol
LogP2.66
Rot. Bonds

About (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]

(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane] (PubChem CID 101063992) has the molecular formula C8H4ClF5N2O and a molecular weight of 274.58 g/mol. Its IUPAC name is (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane].

Molecular Properties

Compound Name(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]
PubChem CID101063992
Molecular FormulaC8H4ClF5N2O
Molecular Weight274.58 g/mol
Exact Mass273.99
IUPAC Name(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]
SMILESFC1=C(F)[C@@]2(F)CN=N[C@@]2(F)C2(CO2)[C@]1(F)Cl
InChIInChI=1S/C8H4ClF5N2O/c9-7(13)4(11)3(10)5(12)1-15-16-8(5,14)6(7)2-17-6/h1-2H2/t5-,6?,7-,8+/m0/s1
InChIKeyMSGXVWCNUWNELP-SBEGJHHSSA-N
XLogP2.66
TPSA37.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]?
The IUPAC name of (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane] (CID 101063992) is (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane].
What is the SMILES notation for (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]?
The canonical SMILES for (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane] is FC1=C(F)[C@@]2(F)CN=N[C@@]2(F)C2(CO2)[C@]1(F)Cl.
What is the InChIKey of (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]?
The InChIKey is MSGXVWCNUWNELP-SBEGJHHSSA-N. The full InChI is InChI=1S/C8H4ClF5N2O/c9-7(13)4(11)3(10)5(12)1-15-16-8(5,14)6(7)2-17-6/h1-2H2/t5-,6?,7-,8+/m0/s1.
What are the key properties of (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane]?
(3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane] has a molecular weight of 274.58 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-6-chloro-3a,4,5,6,7a-pentafluorospiro[3H-indazole-7,2'-oxirane] is sourced from PubChem (CID 101063992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).