methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate

C13H16FNO2 — CID 72775567

IUPACmethyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)C(/N=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+
InChIKeyOXGQWCDGDGXRNT-OVCLIPMQSA-N
MW237.27 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate

methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate (PubChem CID 72775567) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate
PubChem CID72775567
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)C(/N=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H16FNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+
InChIKeyOXGQWCDGDGXRNT-OVCLIPMQSA-N
XLogP2.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.44
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 methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate (CID 72775567) is methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate is COC(=O)C(/N=C/c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate?
The InChIKey is OXGQWCDGDGXRNT-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-9,12H,1-3H3/b15-8+.
What are the key properties of methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate?
methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate has a molecular weight of 237.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 72775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).