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

C10H20F3O2P — CID 87128383

IUPAC1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)CC(F)(F)F
InChIInChI=1S/C10H20F3O2P/c1-3-5-7-15-16(14,8-6-4-2)9-10(11,12)13/h3-9H2,1-2H3
InChIKeyPIEDXQPYLYHQRE-UHFFFAOYSA-N
MW260.24 g/mol
LogP4.44
Rot. Bonds8

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

1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane (PubChem CID 87128383) has the molecular formula C10H20F3O2P and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
PubChem CID87128383
Molecular FormulaC10H20F3O2P
Molecular Weight260.24 g/mol
Exact Mass260.12
IUPAC Name1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CCCC)CC(F)(F)F
InChIInChI=1S/C10H20F3O2P/c1-3-5-7-15-16(14,8-6-4-2)9-10(11,12)13/h3-9H2,1-2H3
InChIKeyPIEDXQPYLYHQRE-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 54.44
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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Related Compounds

1-[methoxy(2,2,2-trifluoroethyl)phosphoryl]butane
CID 87155686
1-[ethyl(2,2,2-trifluoroethoxy)phosphoryl]butane
CID 87128078
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
[butoxy(hexyl)phosphoryl]methanol
CID 86752200
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
1-[tert-butyl(methyl)phosphoryl]oxybutane
CID 89041281
2-[ethoxy(ethyl)phosphoryl]-1,1,1-trifluoroethane
CID 6421638
butoxy-butyl-hydroxy-sulfanylidene-λ5-phosphane
CID 88675166
1-[2-[butoxy(ethyl)phosphoryl]ethoxy]butane
CID 87380274
1-[2-bromoethyl(ethyl)phosphoryl]oxybutane
CID 71444655
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane (CID 87128383) is 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane is CCCCOP(=O)(CCCC)CC(F)(F)F.
What is the InChIKey of 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
The InChIKey is PIEDXQPYLYHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3O2P/c1-3-5-7-15-16(14,8-6-4-2)9-10(11,12)13/h3-9H2,1-2H3.
What are the key properties of 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane?
1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane has a molecular weight of 260.24 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane is sourced from PubChem (CID 87128383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).