butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate

C12H21F3O3P- — CID 154047221

IUPACbutyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate
SMILESCCCCP(=O)([O-])OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,16,17)/p-1
InChIKeyTYEPDMKCWVZROT-UHFFFAOYSA-M
MW301.27 g/mol
LogP3.87
Rot. Bonds6

About butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate

butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate (PubChem CID 154047221) has the molecular formula C12H21F3O3P- and a molecular weight of 301.27 g/mol. Its IUPAC name is butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate.

Molecular Properties

Compound Namebutyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate
PubChem CID154047221
Molecular FormulaC12H21F3O3P-
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Namebutyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate
SMILESCCCCP(=O)([O-])OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,16,17)/p-1
InChIKeyTYEPDMKCWVZROT-UHFFFAOYSA-M
XLogP3.87
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate?
The IUPAC name of butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate (CID 154047221) is butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate.
What is the SMILES notation for butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate?
The canonical SMILES for butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate is CCCCP(=O)([O-])OC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate?
The InChIKey is TYEPDMKCWVZROT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,16,17)/p-1.
What are the key properties of butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate?
butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate has a molecular weight of 301.27 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate is sourced from PubChem (CID 154047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).