(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H6F7NO4 — CID 91715494

IUPAC(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F7NO4/c12-9(13,10(14,15)11(16,17)18)8(20)23-5-6-2-1-3-7(4-6)19(21)22/h1-4H,5H2
InChIKeyHWXCMQNJHLYUJP-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.47
Rot. Bonds5

About (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91715494) has the molecular formula C11H6F7NO4 and a molecular weight of 349.16 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91715494
Molecular FormulaC11H6F7NO4
Molecular Weight349.16 g/mol
Exact Mass349.02
IUPAC Name(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F7NO4/c12-9(13,10(14,15)11(16,17)18)8(20)23-5-6-2-1-3-7(4-6)19(21)22/h1-4H,5H2
InChIKeyHWXCMQNJHLYUJP-UHFFFAOYSA-N
XLogP3.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.47
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 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91715494) is (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HWXCMQNJHLYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F7NO4/c12-9(13,10(14,15)11(16,17)18)8(20)23-5-6-2-1-3-7(4-6)19(21)22/h1-4H,5H2.
What are the key properties of (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 349.16 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91715494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).