(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate

C14H21F2O4P — CID 102284465

IUPAC(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(CCc1ccccc1)C(F)F
InChIInChI=1S/C14H21F2O4P/c1-3-18-21(17,19-4-2)20-13(14(15)16)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3
InChIKeyPMZNLZWKMVZGBT-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.45
Rot. Bonds10

About (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate

(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate (PubChem CID 102284465) has the molecular formula C14H21F2O4P and a molecular weight of 322.29 g/mol. Its IUPAC name is (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate.

Molecular Properties

Compound Name(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate
PubChem CID102284465
Molecular FormulaC14H21F2O4P
Molecular Weight322.29 g/mol
Exact Mass322.11
IUPAC Name(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(CCc1ccccc1)C(F)F
InChIInChI=1S/C14H21F2O4P/c1-3-18-21(17,19-4-2)20-13(14(15)16)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3
InChIKeyPMZNLZWKMVZGBT-UHFFFAOYSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate 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 (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate?
The IUPAC name of (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate (CID 102284465) is (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate.
What is the SMILES notation for (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate?
The canonical SMILES for (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate is CCOP(=O)(OCC)OC(CCc1ccccc1)C(F)F.
What is the InChIKey of (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate?
The InChIKey is PMZNLZWKMVZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2O4P/c1-3-18-21(17,19-4-2)20-13(14(15)16)11-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3.
What are the key properties of (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate?
(1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate has a molecular weight of 322.29 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-4-phenylbutan-2-yl) diethyl phosphate is sourced from PubChem (CID 102284465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).