1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene

C15H29F2O3P — CID 159167607

IUPAC1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene
SMILESCC.CC.COP(=O)(OC)C(C)(F)F.Cc1ccccc1
InChIInChI=1S/C7H8.C4H9F2O3P.2C2H6/c1-7-5-3-2-4-6-7;1-4(5,6)10(7,8-2)9-3;2*1-2/h2-6H,1H3;1-3H3;2*1-2H3
InChIKeyKLGUDDBMKDUIBF-UHFFFAOYSA-N
MW326.36 g/mol
LogP6.13
Rot. Bonds3

About 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene

1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene (PubChem CID 159167607) has the molecular formula C15H29F2O3P and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene
PubChem CID159167607
Molecular FormulaC15H29F2O3P
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Name1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene
SMILESCC.CC.COP(=O)(OC)C(C)(F)F.Cc1ccccc1
InChIInChI=1S/C7H8.C4H9F2O3P.2C2H6/c1-7-5-3-2-4-6-7;1-4(5,6)10(7,8-2)9-3;2*1-2/h2-6H,1H3;1-3H3;2*1-2H3
InChIKeyKLGUDDBMKDUIBF-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.36
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene?
The IUPAC name of 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene (CID 159167607) is 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene.
What is the SMILES notation for 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene?
The canonical SMILES for 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene is CC.CC.COP(=O)(OC)C(C)(F)F.Cc1ccccc1.
What is the InChIKey of 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene?
The InChIKey is KLGUDDBMKDUIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H9F2O3P.2C2H6/c1-7-5-3-2-4-6-7;1-4(5,6)10(7,8-2)9-3;2*1-2/h2-6H,1H3;1-3H3;2*1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene?
1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene has a molecular weight of 326.36 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-1,1-difluoroethane;ethane;toluene is sourced from PubChem (CID 159167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).