(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate

C7H8F5NO4 — CID 154212931

IUPAC(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)(COC(=O)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H8F5NO4/c1-5(2,13(15)16)3-17-4(14)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyJEMNAVNDVGRPJI-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.78
Rot. Bonds4

About (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate

(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 154212931) has the molecular formula C7H8F5NO4 and a molecular weight of 265.13 g/mol. Its IUPAC name is (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID154212931
Molecular FormulaC7H8F5NO4
Molecular Weight265.13 g/mol
Exact Mass265.04
IUPAC Name(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)(COC(=O)C(F)(F)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H8F5NO4/c1-5(2,13(15)16)3-17-4(14)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyJEMNAVNDVGRPJI-UHFFFAOYSA-N
XLogP1.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.78
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'}

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Related Compounds

(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
1-fluoro-1-nitroethanol
CID 19069852
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
2-fluoro-2-nitropropanamide
CID 15731609

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate (CID 154212931) is (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate is CC(C)(COC(=O)C(F)(F)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is JEMNAVNDVGRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5NO4/c1-5(2,13(15)16)3-17-4(14)6(8,9)7(10,11)12/h3H2,1-2H3.
What are the key properties of (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate?
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 265.13 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 154212931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).