3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide

C8H10F3OP — CID 89442035

IUPAC3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
SMILESC#CC1CP(C)(=O)CC1C(F)(F)F
InChIInChI=1S/C8H10F3OP/c1-3-6-4-13(2,12)5-7(6)8(9,10)11/h1,6-7H,4-5H2,2H3
InChIKeyHWGHWDPVIRSFFC-UHFFFAOYSA-N
MW210.13 g/mol
LogP2.42
Rot. Bonds

About 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide

3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide (PubChem CID 89442035) has the molecular formula C8H10F3OP and a molecular weight of 210.13 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
PubChem CID89442035
Molecular FormulaC8H10F3OP
Molecular Weight210.13 g/mol
Exact Mass210.04
IUPAC Name3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
SMILESC#CC1CP(C)(=O)CC1C(F)(F)F
InChIInChI=1S/C8H10F3OP/c1-3-6-4-13(2,12)5-7(6)8(9,10)11/h1,6-7H,4-5H2,2H3
InChIKeyHWGHWDPVIRSFFC-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide?
The IUPAC name of 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide (CID 89442035) is 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide.
What is the SMILES notation for 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide?
The canonical SMILES for 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide is C#CC1CP(C)(=O)CC1C(F)(F)F.
What is the InChIKey of 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide?
The InChIKey is HWGHWDPVIRSFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3OP/c1-3-6-4-13(2,12)5-7(6)8(9,10)11/h1,6-7H,4-5H2,2H3.
What are the key properties of 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide?
3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide has a molecular weight of 210.13 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide is sourced from PubChem (CID 89442035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).