1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane

C8H16F3O2P — CID 6424812

IUPAC1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CC(F)(F)F
InChIInChI=1S/C8H16F3O2P/c1-3-5-6-13-14(12,4-2)7-8(9,10)11/h3-7H2,1-2H3
InChIKeyITBMKTMWNRHQJT-UHFFFAOYSA-N
MW232.18 g/mol
LogP3.66
Rot. Bonds6

About 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane

1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane (PubChem CID 6424812) has the molecular formula C8H16F3O2P and a molecular weight of 232.18 g/mol. Its IUPAC name is 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
PubChem CID6424812
Molecular FormulaC8H16F3O2P
Molecular Weight232.18 g/mol
Exact Mass232.08
IUPAC Name1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CC(F)(F)F
InChIInChI=1S/C8H16F3O2P/c1-3-5-6-13-14(12,4-2)7-8(9,10)11/h3-7H2,1-2H3
InChIKeyITBMKTMWNRHQJT-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane (CID 6424812) is 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane is CCCCOP(=O)(CC)CC(F)(F)F.
What is the InChIKey of 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The InChIKey is ITBMKTMWNRHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O2P/c1-3-5-6-13-14(12,4-2)7-8(9,10)11/h3-7H2,1-2H3.
What are the key properties of 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane has a molecular weight of 232.18 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane is sourced from PubChem (CID 6424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).