5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide

C7H8F3O3P — CID 89449796

IUPAC5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide
SMILESC#CC1OP(=O)(OC)CC1C(F)(F)F
InChIInChI=1S/C7H8F3O3P/c1-3-6-5(7(8,9)10)4-14(11,12-2)13-6/h1,5-6H,4H2,2H3
InChIKeyBBVUZAHKLRVVSB-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.04
Rot. Bonds1

About 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide

5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide (PubChem CID 89449796) has the molecular formula C7H8F3O3P and a molecular weight of 228.11 g/mol. Its IUPAC name is 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide
PubChem CID89449796
Molecular FormulaC7H8F3O3P
Molecular Weight228.11 g/mol
Exact Mass228.02
IUPAC Name5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide
SMILESC#CC1OP(=O)(OC)CC1C(F)(F)F
InChIInChI=1S/C7H8F3O3P/c1-3-6-5(7(8,9)10)4-14(11,12-2)13-6/h1,5-6H,4H2,2H3
InChIKeyBBVUZAHKLRVVSB-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-4-fluoro-2-methoxy-1,2λ5-oxaphospholane 2-oxide
CID 89446117
6-ethynyl-2-methoxy-3,6-dihydro-1,2λ5-oxaphosphinine 2-oxide
CID 89446463
3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
CID 89442035
4-ethynyl-2-fluoro-1-methoxy-1λ5-phospholane 1-oxide
CID 89446451
5-ethynyl-2-methoxy-3-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445824
4-ethynyl-1-methoxy-1λ5-phosphinane 1-oxide
CID 88889648
4-ethynyl-2-methoxy-4-methyl-1,2λ5-oxaphospholane 2-oxide
CID 89445815
4-ethynyl-2-methoxy-4,5-dimethyl-1,2λ5-oxaphosphinane 2-oxide
CID 89442051
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
5,6-diethynyl-2-hydroxy-1,2λ5-oxaphosphinane 2-oxide
CID 89442126
[(2S)-2-methoxy-2-oxo-1,2λ5-oxaphospholan-4-yl]methanol
CID 138632639
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide?
The IUPAC name of 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide (CID 89449796) is 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide.
What is the SMILES notation for 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide?
The canonical SMILES for 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide is C#CC1OP(=O)(OC)CC1C(F)(F)F.
What is the InChIKey of 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide?
The InChIKey is BBVUZAHKLRVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3O3P/c1-3-6-5(7(8,9)10)4-14(11,12-2)13-6/h1,5-6H,4H2,2H3.
What are the key properties of 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide?
5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide has a molecular weight of 228.11 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methoxy-4-(trifluoromethyl)-1,2λ5-oxaphospholane 2-oxide is sourced from PubChem (CID 89449796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).