2-deuterio-4-fluorobenzoyl chloride

C7H4ClFO — CID 91211100

IUPAC2-deuterio-4-fluorobenzoyl chloride
SMILES[2H]c1cc(F)ccc1C(=O)Cl
InChIInChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H/i1D
InChIKeyCZKLEJHVLCMVQR-MICDWDOJSA-N
MW159.57 g/mol
LogP2.20
Rot. Bonds1

About 2-deuterio-4-fluorobenzoyl chloride

2-deuterio-4-fluorobenzoyl chloride (PubChem CID 91211100) has the molecular formula C7H4ClFO and a molecular weight of 159.57 g/mol. Its IUPAC name is 2-deuterio-4-fluorobenzoyl chloride.

Molecular Properties

Compound Name2-deuterio-4-fluorobenzoyl chloride
PubChem CID91211100
Molecular FormulaC7H4ClFO
Molecular Weight159.57 g/mol
Exact Mass159.00
IUPAC Name2-deuterio-4-fluorobenzoyl chloride
SMILES[2H]c1cc(F)ccc1C(=O)Cl
InChIInChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H/i1D
InChIKeyCZKLEJHVLCMVQR-MICDWDOJSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-fluorobenzoyl chloride?
The IUPAC name of 2-deuterio-4-fluorobenzoyl chloride (CID 91211100) is 2-deuterio-4-fluorobenzoyl chloride.
What is the SMILES notation for 2-deuterio-4-fluorobenzoyl chloride?
The canonical SMILES for 2-deuterio-4-fluorobenzoyl chloride is [2H]c1cc(F)ccc1C(=O)Cl.
What is the InChIKey of 2-deuterio-4-fluorobenzoyl chloride?
The InChIKey is CZKLEJHVLCMVQR-MICDWDOJSA-N. The full InChI is InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H/i1D.
What are the key properties of 2-deuterio-4-fluorobenzoyl chloride?
2-deuterio-4-fluorobenzoyl chloride has a molecular weight of 159.57 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-fluorobenzoyl chloride is sourced from PubChem (CID 91211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).