(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

C9H6ClFO — CID 58393949

IUPAC(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESFc1cc(Cl)cc2c1C[C@H]1O[C@@H]21
InChIInChI=1S/C9H6ClFO/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9+/m1/s1
InChIKeyYVPLDPBGFPTWKT-BDAKNGLRSA-N
MW184.60 g/mol
LogP2.48
Rot. Bonds

About (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (PubChem CID 58393949) has the molecular formula C9H6ClFO and a molecular weight of 184.60 g/mol. Its IUPAC name is (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
PubChem CID58393949
Molecular FormulaC9H6ClFO
Molecular Weight184.60 g/mol
Exact Mass184.01
IUPAC Name(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESFc1cc(Cl)cc2c1C[C@H]1O[C@@H]21
InChIInChI=1S/C9H6ClFO/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9+/m1/s1
InChIKeyYVPLDPBGFPTWKT-BDAKNGLRSA-N
XLogP2.48
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (CID 58393949) is (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is Fc1cc(Cl)cc2c1C[C@H]1O[C@@H]21.
What is the InChIKey of (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is YVPLDPBGFPTWKT-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H6ClFO/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9+/m1/s1.
What are the key properties of (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
(1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene has a molecular weight of 184.60 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6aR)-3-chloro-5-fluoro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 58393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).