ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate

C14H18FNO2 — CID 88996199

IUPACethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(CF)=N/C(C)C)cc1
InChIInChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)13(9-15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13+
InChIKeyNEHYUNUIVRZCHH-DTQAZKPQSA-N
MW251.30 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate

ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate (PubChem CID 88996199) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate
PubChem CID88996199
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Nameethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate
SMILESCCOC(=O)c1ccc(/C(CF)=N/C(C)C)cc1
InChIInChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)13(9-15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13+
InChIKeyNEHYUNUIVRZCHH-DTQAZKPQSA-N
XLogP3.03
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 ≤ 53.03
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-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate?
The IUPAC name of ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate (CID 88996199) is ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate.
What is the SMILES notation for ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate?
The canonical SMILES for ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate is CCOC(=O)c1ccc(/C(CF)=N/C(C)C)cc1.
What is the InChIKey of ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate?
The InChIKey is NEHYUNUIVRZCHH-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-4-18-14(17)12-7-5-11(6-8-12)13(9-15)16-10(2)3/h5-8,10H,4,9H2,1-3H3/b16-13+.
What are the key properties of ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate?
ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate has a molecular weight of 251.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[C-(fluoromethyl)-N-propan-2-ylcarbonimidoyl]benzoate is sourced from PubChem (CID 88996199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).