2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene

C12H20F3O3P — CID 50993094

IUPAC2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene
SMILESCCOP(=O)(OCC)C(=C=C(CC)CC)C(F)(F)F
InChIInChI=1S/C12H20F3O3P/c1-5-10(6-2)9-11(12(13,14)15)19(16,17-7-3)18-8-4/h5-8H2,1-4H3
InChIKeyQQQASLKSQWOURC-UHFFFAOYSA-N
MW300.26 g/mol
LogP5.04
Rot. Bonds7

About 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene

2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene (PubChem CID 50993094) has the molecular formula C12H20F3O3P and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene.

Molecular Properties

Compound Name2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene
PubChem CID50993094
Molecular FormulaC12H20F3O3P
Molecular Weight300.26 g/mol
Exact Mass300.11
IUPAC Name2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene
SMILESCCOP(=O)(OCC)C(=C=C(CC)CC)C(F)(F)F
InChIInChI=1S/C12H20F3O3P/c1-5-10(6-2)9-11(12(13,14)15)19(16,17-7-3)18-8-4/h5-8H2,1-4H3
InChIKeyQQQASLKSQWOURC-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl perfluoroisobutenylphosphonate
CID 129801668
(1,1-Difluoro-2-methylene-octyl)-phosphonic acid diethyl ester
CID 10709179
(E)-2-(diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylhex-2-ene
CID 101921764
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
(2-Diethoxyphosphoryl-3,3,3-trifluoroprop-1-enylidene)cyclopentane
CID 102260719
1-Diethoxyphosphoryl-1,1-difluoro-4-methylpenta-2,3-diene
CID 101098290
4-Diethoxyphosphoryl-1,1,2,3,3,4,4-heptafluorobut-1-ene
CID 166760656
(1,1-Difluoro-3-methylbut-3-enyl)-dipropoxyphosphane
CID 167149223
4-Diethoxyphosphoryl-2-methylocta-2,3-diene
CID 25215108
5-Diethoxyphosphoryl-3-methylnona-3,4-diene
CID 25215351
2-(Diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylbut-2-ene
CID 10265338
(Z)-2-(diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylhex-2-ene
CID 10470157

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene?
The IUPAC name of 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene (CID 50993094) is 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene.
What is the SMILES notation for 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene?
The canonical SMILES for 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene is CCOP(=O)(OCC)C(=C=C(CC)CC)C(F)(F)F.
What is the InChIKey of 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene?
The InChIKey is QQQASLKSQWOURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3O3P/c1-5-10(6-2)9-11(12(13,14)15)19(16,17-7-3)18-8-4/h5-8H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene?
2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene has a molecular weight of 300.26 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-4-ethyl-1,1,1-trifluorohexa-2,3-diene is sourced from PubChem (CID 50993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).