[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane

C13H20F3O3P — CID 10828883

IUPAC[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane
SMILESCCOP(=O)(OCC)/C(C)=C(\C=C\C1CC1)C(F)(F)F
InChIInChI=1S/C13H20F3O3P/c1-4-18-20(17,19-5-2)10(3)12(13(14,15)16)9-8-11-6-7-11/h8-9,11H,4-7H2,1-3H3/b9-8+,12-10+
InChIKeySJCQRNYVNJFQQP-CDKJVOIVSA-N
MW312.27 g/mol
LogP5.05
Rot. Bonds7

About [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane

[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane (PubChem CID 10828883) has the molecular formula C13H20F3O3P and a molecular weight of 312.27 g/mol. Its IUPAC name is [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane.

Molecular Properties

Compound Name[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane
PubChem CID10828883
Molecular FormulaC13H20F3O3P
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane
SMILESCCOP(=O)(OCC)/C(C)=C(\C=C\C1CC1)C(F)(F)F
InChIInChI=1S/C13H20F3O3P/c1-4-18-20(17,19-5-2)10(3)12(13(14,15)16)9-8-11-6-7-11/h8-9,11H,4-7H2,1-3H3/b9-8+,12-10+
InChIKeySJCQRNYVNJFQQP-CDKJVOIVSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
CID 11003655
(3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-diene
CID 11254278
(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene
CID 11470799
5-Diethoxyphosphoryl-5,5-difluoro-2-methylpent-2-ene
CID 14268061
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 100943518
(E)-1-diethoxyphosphoryl-1,1-difluorohex-2-ene
CID 101999168
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 177603753
Vsdiiuoqzqoyha-raxleyemsa-
CID 10611218

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane?
The IUPAC name of [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane (CID 10828883) is [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane.
What is the SMILES notation for [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane?
The canonical SMILES for [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane is CCOP(=O)(OCC)/C(C)=C(\C=C\C1CC1)C(F)(F)F.
What is the InChIKey of [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane?
The InChIKey is SJCQRNYVNJFQQP-CDKJVOIVSA-N. The full InChI is InChI=1S/C13H20F3O3P/c1-4-18-20(17,19-5-2)10(3)12(13(14,15)16)9-8-11-6-7-11/h8-9,11H,4-7H2,1-3H3/b9-8+,12-10+.
What are the key properties of [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane?
[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane has a molecular weight of 312.27 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane is sourced from PubChem (CID 10828883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).