1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one

C13H21F6O4P — CID 132568350

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one
SMILESCCCCC(C)CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-3-4-5-10(2)6-11(20)7-24(21,22-8-12(14,15)16)23-9-13(17,18)19/h10H,3-9H2,1-2H3
InChIKeySLQBOUFPVSMHMM-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.12
Rot. Bonds11

About 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one (PubChem CID 132568350) has the molecular formula C13H21F6O4P and a molecular weight of 386.27 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one
PubChem CID132568350
Molecular FormulaC13H21F6O4P
Molecular Weight386.27 g/mol
Exact Mass386.11
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one
SMILESCCCCC(C)CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-3-4-5-10(2)6-11(20)7-24(21,22-8-12(14,15)16)23-9-13(17,18)19/h10H,3-9H2,1-2H3
InChIKeySLQBOUFPVSMHMM-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-4,8-dimethylnonan-2-one
CID 22151517
6,10-dimethylpentadecan-8-one
CID 150688801
5-methyltridecan-7-one
CID 71413449
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
(2,5-dimethyl-3-oxononan-2-yl)phosphonic acid
CID 88707841
sulfanyl 3-methylheptanoate
CID 174963381
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
12-methylhenicosan-10-one
CID 71761778
1-dibutoxyphosphoryl-1,1-difluoro-3,5-dimethyl-6-[(3-methyl-2-oxobutyl)-propoxyphosphoryl]oxyhexan-2-one
CID 130456065
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473
bis(2-ethylhexyl) hydrogen phosphate;ethene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174433357
2-(2,2,2-trifluoroethoxyamino)hexanoic acid
CID 103261646

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one (CID 132568350) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one is CCCCC(C)CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one?
The InChIKey is SLQBOUFPVSMHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6O4P/c1-3-4-5-10(2)6-11(20)7-24(21,22-8-12(14,15)16)23-9-13(17,18)19/h10H,3-9H2,1-2H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one has a molecular weight of 386.27 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one is sourced from PubChem (CID 132568350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).