1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane

C13H26F3O3P — CID 57407844

IUPAC1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane
SMILESCCCCCCOP(=O)(OCCCCCC)C(F)(F)F
InChIInChI=1S/C13H26F3O3P/c1-3-5-7-9-11-18-20(17,13(14,15)16)19-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyUNZCWQIQPMMUMN-UHFFFAOYSA-N
MW318.32 g/mol
LogP5.89
Rot. Bonds12

About 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane

1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane (PubChem CID 57407844) has the molecular formula C13H26F3O3P and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane.

Molecular Properties

Compound Name1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane
PubChem CID57407844
Molecular FormulaC13H26F3O3P
Molecular Weight318.32 g/mol
Exact Mass318.16
IUPAC Name1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane
SMILESCCCCCCOP(=O)(OCCCCCC)C(F)(F)F
InChIInChI=1S/C13H26F3O3P/c1-3-5-7-9-11-18-20(17,13(14,15)16)19-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyUNZCWQIQPMMUMN-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane with MolForge

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

Launch Full Analysis

Related Compounds

Hexyl ethylphosphonofluoridate
CID 518781
Phosphonic acid, methyl-, dihexyl ester
CID 522658
Ethyl hexyl methylphosphonate
CID 13201425
Dihexyl ethylphosphonate
CID 573831
Hexyl methyl ethylphosphonate
CID 580575
1-[Butoxy(trifluoromethyl)phosphoryl]oxybutane
CID 15750796
1-[Fluoro(hexoxy)phosphoryl]oxyhexane
CID 23443858
Hexyl methylphosphonofluoridate
CID 517986
1-Diethoxyphosphoryl-1,1-difluorooctane
CID 10039613
1,1-Difluorohexylphosphonic acid diethyl ester
CID 10445215
Hexyl methyl methylphosphonate
CID 574014
Ethyl hexyl hexylphosphonate
CID 129812552

Frequently Asked Questions

What is the IUPAC name of 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane?
The IUPAC name of 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane (CID 57407844) is 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane.
What is the SMILES notation for 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane?
The canonical SMILES for 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane is CCCCCCOP(=O)(OCCCCCC)C(F)(F)F.
What is the InChIKey of 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane?
The InChIKey is UNZCWQIQPMMUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3O3P/c1-3-5-7-9-11-18-20(17,13(14,15)16)19-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane?
1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane has a molecular weight of 318.32 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexoxy(trifluoromethyl)phosphoryl]oxyhexane is sourced from PubChem (CID 57407844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).