[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate

C14H11F3N2O4 — CID 14295021

IUPAC[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate
SMILESCn1cccc1C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-18-8-2-3-11(18)12(14(15,16)17)23-13(20)9-4-6-10(7-5-9)19(21)22/h2-8,12H,1H3
InChIKeyNWVGGDMGLZXDQZ-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.39
Rot. Bonds4

About [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate

[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate (PubChem CID 14295021) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate
PubChem CID14295021
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate
SMILESCn1cccc1C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-18-8-2-3-11(18)12(14(15,16)17)23-13(20)9-4-6-10(7-5-9)19(21)22/h2-8,12H,1H3
InChIKeyNWVGGDMGLZXDQZ-UHFFFAOYSA-N
XLogP3.39
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate?
The IUPAC name of [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate (CID 14295021) is [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate is Cn1cccc1C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate?
The InChIKey is NWVGGDMGLZXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-18-8-2-3-11(18)12(14(15,16)17)23-13(20)9-4-6-10(7-5-9)19(21)22/h2-8,12H,1H3.
What are the key properties of [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate?
[2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate has a molecular weight of 328.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 14295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).