ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate

C14H18FNO2 — CID 70818879

IUPACethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate
SMILESCCOC(=O)c1ccc(C/C(F)=N/C(C)C)cc1
InChIInChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)9-13(15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13-
InChIKeyNVYZIMBJEPVTKZ-SSZFMOIBSA-N
MW251.30 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate

ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate (PubChem CID 70818879) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate
PubChem CID70818879
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Nameethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate
SMILESCCOC(=O)c1ccc(C/C(F)=N/C(C)C)cc1
InChIInChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)9-13(15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13-
InChIKeyNVYZIMBJEPVTKZ-SSZFMOIBSA-N
XLogP3.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate?
The IUPAC name of ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate (CID 70818879) is ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate?
The canonical SMILES for ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate is CCOC(=O)c1ccc(C/C(F)=N/C(C)C)cc1.
What is the InChIKey of ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate?
The InChIKey is NVYZIMBJEPVTKZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)9-13(15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13-.
What are the key properties of ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate?
ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate has a molecular weight of 251.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate is sourced from PubChem (CID 70818879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).