1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane

C8H13F6O2P — CID 87127907

IUPAC1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane
SMILESCCCCOP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H13F6O2P/c1-2-3-4-16-17(15,5-7(9,10)11)6-8(12,13)14/h2-6H2,1H3
InChIKeyOLRNJRYJWKZDIV-UHFFFAOYSA-N
MW286.15 g/mol
LogP4.21
Rot. Bonds6

About 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane

1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane (PubChem CID 87127907) has the molecular formula C8H13F6O2P and a molecular weight of 286.15 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane
PubChem CID87127907
Molecular FormulaC8H13F6O2P
Molecular Weight286.15 g/mol
Exact Mass286.06
IUPAC Name1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane
SMILESCCCCOP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H13F6O2P/c1-2-3-4-16-17(15,5-7(9,10)11)6-8(12,13)14/h2-6H2,1H3
InChIKeyOLRNJRYJWKZDIV-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 54.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane?
The IUPAC name of 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane (CID 87127907) is 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane is CCCCOP(=O)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane?
The InChIKey is OLRNJRYJWKZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6O2P/c1-2-3-4-16-17(15,5-7(9,10)11)6-8(12,13)14/h2-6H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane?
1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane has a molecular weight of 286.15 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethyl)phosphoryloxy]butane is sourced from PubChem (CID 87127907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).