methyl 3-(4-fluorophenyl)-3-iminopropanoate

C10H10FNO2 — CID 54322446

IUPACmethyl 3-(4-fluorophenyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,12H,6H2,1H3/b12-9+
InChIKeySSOKCOVZWUUXFX-FMIVXFBMSA-N
MW195.19 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-(4-fluorophenyl)-3-iminopropanoate

methyl 3-(4-fluorophenyl)-3-iminopropanoate (PubChem CID 54322446) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-iminopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-iminopropanoate
PubChem CID54322446
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Namemethyl 3-(4-fluorophenyl)-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,12H,6H2,1H3/b12-9+
InChIKeySSOKCOVZWUUXFX-FMIVXFBMSA-N
XLogP1.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 methyl 3-(4-fluorophenyl)-3-iminopropanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-iminopropanoate (CID 54322446) is methyl 3-(4-fluorophenyl)-3-iminopropanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-iminopropanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-iminopropanoate is [H]/N=C(\CC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-iminopropanoate?
The InChIKey is SSOKCOVZWUUXFX-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,12H,6H2,1H3/b12-9+.
What are the key properties of methyl 3-(4-fluorophenyl)-3-iminopropanoate?
methyl 3-(4-fluorophenyl)-3-iminopropanoate has a molecular weight of 195.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-iminopropanoate is sourced from PubChem (CID 54322446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).