1-difluorophosphoryl-4-methylbenzene

C7H7F2OP — CID 23418656

IUPAC1-difluorophosphoryl-4-methylbenzene
SMILESCc1ccc(P(=O)(F)F)cc1
InChIInChI=1S/C7H7F2OP/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyLYPCFDSKXNFCFF-UHFFFAOYSA-N
MW176.10 g/mol
LogP2.75
Rot. Bonds1

About 1-difluorophosphoryl-4-methylbenzene

1-difluorophosphoryl-4-methylbenzene (PubChem CID 23418656) has the molecular formula C7H7F2OP and a molecular weight of 176.10 g/mol. Its IUPAC name is 1-difluorophosphoryl-4-methylbenzene.

Molecular Properties

Compound Name1-difluorophosphoryl-4-methylbenzene
PubChem CID23418656
Molecular FormulaC7H7F2OP
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name1-difluorophosphoryl-4-methylbenzene
SMILESCc1ccc(P(=O)(F)F)cc1
InChIInChI=1S/C7H7F2OP/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKeyLYPCFDSKXNFCFF-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-difluorophosphoryl-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-difluorophosphoryl-4-methylbenzene?
The IUPAC name of 1-difluorophosphoryl-4-methylbenzene (CID 23418656) is 1-difluorophosphoryl-4-methylbenzene.
What is the SMILES notation for 1-difluorophosphoryl-4-methylbenzene?
The canonical SMILES for 1-difluorophosphoryl-4-methylbenzene is Cc1ccc(P(=O)(F)F)cc1.
What is the InChIKey of 1-difluorophosphoryl-4-methylbenzene?
The InChIKey is LYPCFDSKXNFCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2OP/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3.
What are the key properties of 1-difluorophosphoryl-4-methylbenzene?
1-difluorophosphoryl-4-methylbenzene has a molecular weight of 176.10 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-difluorophosphoryl-4-methylbenzene is sourced from PubChem (CID 23418656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).