1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate

C10H16F7O4P — CID 87919122

IUPAC1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate
SMILESCCCOP(=O)(OCCC)OC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C10H16F7O4P/c1-3-5-19-22(18,20-6-4-2)21-10(16,17)9(14,15)8(12,13)7-11/h3-7H2,1-2H3
InChIKeyNZNWBNANOKRNQM-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.80
Rot. Bonds11

About 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate

1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate (PubChem CID 87919122) has the molecular formula C10H16F7O4P and a molecular weight of 364.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate
PubChem CID87919122
Molecular FormulaC10H16F7O4P
Molecular Weight364.19 g/mol
Exact Mass364.07
IUPAC Name1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate
SMILESCCCOP(=O)(OCCC)OC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C10H16F7O4P/c1-3-5-19-22(18,20-6-4-2)21-10(16,17)9(14,15)8(12,13)7-11/h3-7H2,1-2H3
InChIKeyNZNWBNANOKRNQM-UHFFFAOYSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
CID 140877788
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
(1-dipropoxyphosphoryl-2,2,2-trifluoroethyl) dipropyl phosphate
CID 13179232
[bis(1,1,2,2,3,3,4-heptafluorobutyl)-propoxystannyl]oxy-bis(1,1,2,2,3,3,4-heptafluorobutyl)-propoxystannane
CID 23073839
diiodo propyl phosphate
CID 175578929
2-[difluoro(propoxy)methyl]-1,1,1,2,3,3,4-heptafluorobutane
CID 58957484
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
1,1,2,2,3,3,4-heptafluoro-1-(1,2,2-trifluoroethenoxy)butane
CID 88901327
propyl bis(prop-2-ynyl) phosphate
CID 23470663
6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
CID 87919228
dibutyl 5-propylnonan-5-yl phosphate
CID 174698819

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate (CID 87919122) is 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate is CCCOP(=O)(OCCC)OC(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate?
The InChIKey is NZNWBNANOKRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F7O4P/c1-3-5-19-22(18,20-6-4-2)21-10(16,17)9(14,15)8(12,13)7-11/h3-7H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate?
1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate has a molecular weight of 364.19 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate is sourced from PubChem (CID 87919122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).