2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one

C12H9ClF2O2 — CID 121009300

IUPAC2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1C(=O)C(F)(F)Cl
InChIInChI=1S/C12H9ClF2O2/c13-12(14,15)11(17)9-6-5-7-3-1-2-4-8(7)10(9)16/h1-4,9H,5-6H2
InChIKeyKQENVNRLDJYKOQ-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.83
Rot. Bonds2

About 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one

2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 121009300) has the molecular formula C12H9ClF2O2 and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID121009300
Molecular FormulaC12H9ClF2O2
Molecular Weight258.65 g/mol
Exact Mass258.03
IUPAC Name2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1C(=O)C(F)(F)Cl
InChIInChI=1S/C12H9ClF2O2/c13-12(14,15)11(17)9-6-5-7-3-1-2-4-8(7)10(9)16/h1-4,9H,5-6H2
InChIKeyKQENVNRLDJYKOQ-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one (CID 121009300) is 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1C(=O)C(F)(F)Cl.
What is the InChIKey of 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KQENVNRLDJYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2O2/c13-12(14,15)11(17)9-6-5-7-3-1-2-4-8(7)10(9)16/h1-4,9H,5-6H2.
What are the key properties of 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one?
2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 258.65 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2,2-difluoroacetyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 121009300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).