(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol

C11H19F2O4P — CID 23421653

IUPAC(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9/h5,7,9-10,14H,3-4,6,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyPPMHVQGIHAACBZ-NXEZZACHSA-N
MW284.24 g/mol
LogP3.17
Rot. Bonds6

About (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol

(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol (PubChem CID 23421653) has the molecular formula C11H19F2O4P and a molecular weight of 284.24 g/mol. Its IUPAC name is (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
PubChem CID23421653
Molecular FormulaC11H19F2O4P
Molecular Weight284.24 g/mol
Exact Mass284.10
IUPAC Name(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9/h5,7,9-10,14H,3-4,6,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyPPMHVQGIHAACBZ-NXEZZACHSA-N
XLogP3.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol (CID 23421653) is (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol is CCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](O)CC1.
What is the InChIKey of (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The InChIKey is PPMHVQGIHAACBZ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9/h5,7,9-10,14H,3-4,6,8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol has a molecular weight of 284.24 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 23421653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).