(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene

C14H21F2O4P — CID 162539468

IUPAC(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)CCOCc1ccccc1
InChIInChI=1S/C14H21F2O4P/c1-3-19-21(17,20-4-2)14(15,16)10-11-18-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyGNILVYRMAOJWIE-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.45
Rot. Bonds10

About (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene

(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene (PubChem CID 162539468) has the molecular formula C14H21F2O4P and a molecular weight of 322.29 g/mol. Its IUPAC name is (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene.

Molecular Properties

Compound Name(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
PubChem CID162539468
Molecular FormulaC14H21F2O4P
Molecular Weight322.29 g/mol
Exact Mass322.11
IUPAC Name(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)CCOCc1ccccc1
InChIInChI=1S/C14H21F2O4P/c1-3-19-21(17,20-4-2)14(15,16)10-11-18-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyGNILVYRMAOJWIE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
CID 87872148
2-[[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]methoxy]ethyl-trimethylsilane
CID 134937653
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
CID 86678306
2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethanamine;hydrochloride
CID 86678263
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene
CID 138624959
2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
CID 102131378
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
CID 162621053
3-[2-(2-azidoethoxy)ethoxy]-1-diethoxyphosphoryl-1,1-difluoropropane
CID 86678262

Frequently Asked Questions

What is the IUPAC name of (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene?
The IUPAC name of (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene (CID 162539468) is (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene.
What is the SMILES notation for (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene?
The canonical SMILES for (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene is CCOP(=O)(OCC)C(F)(F)CCOCc1ccccc1.
What is the InChIKey of (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene?
The InChIKey is GNILVYRMAOJWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2O4P/c1-3-19-21(17,20-4-2)14(15,16)10-11-18-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene?
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene 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 (3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene is sourced from PubChem (CID 162539468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).