(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate

C7H6F7NO4 — CID 154371757

IUPAC(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate
SMILESCC(=O)OCC([N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO4/c1-3(16)19-2-4(15(17)18)5(8,9)6(10,11)7(12,13)14/h4H,2H2,1H3
InChIKeyUMHKAJANJSARBM-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.03
Rot. Bonds5

About (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate

(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate (PubChem CID 154371757) has the molecular formula C7H6F7NO4 and a molecular weight of 301.11 g/mol. Its IUPAC name is (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate.

Molecular Properties

Compound Name(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate
PubChem CID154371757
Molecular FormulaC7H6F7NO4
Molecular Weight301.11 g/mol
Exact Mass301.02
IUPAC Name(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate
SMILESCC(=O)OCC([N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO4/c1-3(16)19-2-4(15(17)18)5(8,9)6(10,11)7(12,13)14/h4H,2H2,1H3
InChIKeyUMHKAJANJSARBM-UHFFFAOYSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate 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

(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate
CID 101440915
1,1,1,3,3,3-hexafluoro-2-(2-methylprop-2-enoxycarbonyl)propan-2-olate
CID 164845166
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
CID 102093056
(2,3-diamino-3-oxopropyl) acetate
CID 130975644
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
(2-chloro-3-oxobutyl) acetate
CID 45120062
[2-(cyclohexen-1-yl)-2-nitroethyl] acetate
CID 11074730
(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
CID 89380851
ethyl (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate?
The IUPAC name of (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate (CID 154371757) is (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate.
What is the SMILES notation for (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate?
The canonical SMILES for (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate is CC(=O)OCC([N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate?
The InChIKey is UMHKAJANJSARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NO4/c1-3(16)19-2-4(15(17)18)5(8,9)6(10,11)7(12,13)14/h4H,2H2,1H3.
What are the key properties of (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate?
(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate has a molecular weight of 301.11 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate is sourced from PubChem (CID 154371757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).