2-chloro-5-fluoro-2,3-dihydroinden-1-one

C9H6ClFO — CID 116531382

IUPAC2-chloro-5-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(F)cc2CC1Cl
InChIInChI=1S/C9H6ClFO/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8H,4H2
InChIKeyYYEIAZQRMNOBGR-UHFFFAOYSA-N
MW184.60 g/mol
LogP2.17
Rot. Bonds

About 2-chloro-5-fluoro-2,3-dihydroinden-1-one

2-chloro-5-fluoro-2,3-dihydroinden-1-one (PubChem CID 116531382) has the molecular formula C9H6ClFO and a molecular weight of 184.60 g/mol. Its IUPAC name is 2-chloro-5-fluoro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-chloro-5-fluoro-2,3-dihydroinden-1-one
PubChem CID116531382
Molecular FormulaC9H6ClFO
Molecular Weight184.60 g/mol
Exact Mass184.01
IUPAC Name2-chloro-5-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(F)cc2CC1Cl
InChIInChI=1S/C9H6ClFO/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8H,4H2
InChIKeyYYEIAZQRMNOBGR-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-2,3-dihydroinden-1-one?
The IUPAC name of 2-chloro-5-fluoro-2,3-dihydroinden-1-one (CID 116531382) is 2-chloro-5-fluoro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-chloro-5-fluoro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-chloro-5-fluoro-2,3-dihydroinden-1-one is O=C1c2ccc(F)cc2CC1Cl.
What is the InChIKey of 2-chloro-5-fluoro-2,3-dihydroinden-1-one?
The InChIKey is YYEIAZQRMNOBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8H,4H2.
What are the key properties of 2-chloro-5-fluoro-2,3-dihydroinden-1-one?
2-chloro-5-fluoro-2,3-dihydroinden-1-one has a molecular weight of 184.60 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-2,3-dihydroinden-1-one is sourced from PubChem (CID 116531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).