3,3,4,4,5,5,5-heptafluoropentyl nitrate

C5H4F7NO3 — CID 154190196

IUPAC3,3,4,4,5,5,5-heptafluoropentyl nitrate
SMILESO=[N+]([O-])OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO3/c6-3(7,1-2-16-13(14)15)4(8,9)5(10,11)12/h1-2H2
InChIKeyJYWPSYCBCVGNQG-UHFFFAOYSA-N
MW259.08 g/mol
LogP2.42
Rot. Bonds5

About 3,3,4,4,5,5,5-heptafluoropentyl nitrate

3,3,4,4,5,5,5-heptafluoropentyl nitrate (PubChem CID 154190196) has the molecular formula C5H4F7NO3 and a molecular weight of 259.08 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentyl nitrate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentyl nitrate
PubChem CID154190196
Molecular FormulaC5H4F7NO3
Molecular Weight259.08 g/mol
Exact Mass259.01
IUPAC Name3,3,4,4,5,5,5-heptafluoropentyl nitrate
SMILESO=[N+]([O-])OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO3/c6-3(7,1-2-16-13(14)15)4(8,9)5(10,11)12/h1-2H2
InChIKeyJYWPSYCBCVGNQG-UHFFFAOYSA-N
XLogP2.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
azane;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate
CID 170846542
azane;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl dihydrogen phosphate
CID 170848590
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
disodium;2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecoxy)ethoxy]ethyl dihydrogen phosphate
CID 165364131
bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium
CID 138394908
bis(2-nitrooxyethyl)azanium nitrate
CID 56844149
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 102398895

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl nitrate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl nitrate (CID 154190196) is 3,3,4,4,5,5,5-heptafluoropentyl nitrate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentyl nitrate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentyl nitrate is O=[N+]([O-])OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentyl nitrate?
The InChIKey is JYWPSYCBCVGNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7NO3/c6-3(7,1-2-16-13(14)15)4(8,9)5(10,11)12/h1-2H2.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentyl nitrate?
3,3,4,4,5,5,5-heptafluoropentyl nitrate has a molecular weight of 259.08 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentyl nitrate is sourced from PubChem (CID 154190196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).