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

C10H6F5NO4 — CID 91715495

IUPAC(3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F5NO4/c11-9(12,10(13,14)15)8(17)20-5-6-2-1-3-7(4-6)16(18)19/h1-4H,5H2
InChIKeyBIGJTYYYNLMSSD-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.84
Rot. Bonds4

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

(3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91715495) has the molecular formula C10H6F5NO4 and a molecular weight of 299.15 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91715495
Molecular FormulaC10H6F5NO4
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name(3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F5NO4/c11-9(12,10(13,14)15)8(17)20-5-6-2-1-3-7(4-6)16(18)19/h1-4H,5H2
InChIKeyBIGJTYYYNLMSSD-UHFFFAOYSA-N
XLogP2.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91715495) is (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is BIGJTYYYNLMSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO4/c11-9(12,10(13,14)15)8(17)20-5-6-2-1-3-7(4-6)16(18)19/h1-4H,5H2.
What are the key properties of (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
(3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 299.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91715495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).