deuterio-(3,5-difluorophenyl)methanone

C7H4F2O — CID 168824116

IUPACdeuterio-(3,5-difluorophenyl)methanone
SMILES[2H]C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H/i4D
InChIKeyASOFZHSTJHGQDT-QYKNYGDISA-N
MW143.11 g/mol
LogP1.78
Rot. Bonds1

About deuterio-(3,5-difluorophenyl)methanone

deuterio-(3,5-difluorophenyl)methanone (PubChem CID 168824116) has the molecular formula C7H4F2O and a molecular weight of 143.11 g/mol. Its IUPAC name is deuterio-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Namedeuterio-(3,5-difluorophenyl)methanone
PubChem CID168824116
Molecular FormulaC7H4F2O
Molecular Weight143.11 g/mol
Exact Mass143.03
IUPAC Namedeuterio-(3,5-difluorophenyl)methanone
SMILES[2H]C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H/i4D
InChIKeyASOFZHSTJHGQDT-QYKNYGDISA-N
XLogP1.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-(3,5-difluorophenyl)methanone?
The IUPAC name of deuterio-(3,5-difluorophenyl)methanone (CID 168824116) is deuterio-(3,5-difluorophenyl)methanone.
What is the SMILES notation for deuterio-(3,5-difluorophenyl)methanone?
The canonical SMILES for deuterio-(3,5-difluorophenyl)methanone is [2H]C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of deuterio-(3,5-difluorophenyl)methanone?
The InChIKey is ASOFZHSTJHGQDT-QYKNYGDISA-N. The full InChI is InChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H/i4D.
What are the key properties of deuterio-(3,5-difluorophenyl)methanone?
deuterio-(3,5-difluorophenyl)methanone has a molecular weight of 143.11 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 168824116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).