ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate

C18H20FNO — CID 23330239

IUPACethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate
SMILESCCO/C(=N\C(C)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO/c1-3-21-18(16-9-11-17(19)12-10-16)20-14(2)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/b20-18-
InChIKeyBOMNTVHMEZOORW-ZZEZOPTASA-N
MW285.36 g/mol
LogP4.24
Rot. Bonds5

About ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate

ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate (PubChem CID 23330239) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate
PubChem CID23330239
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Nameethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate
SMILESCCO/C(=N\C(C)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO/c1-3-21-18(16-9-11-17(19)12-10-16)20-14(2)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/b20-18-
InChIKeyBOMNTVHMEZOORW-ZZEZOPTASA-N
XLogP4.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate?
The IUPAC name of ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate (CID 23330239) is ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate.
What is the SMILES notation for ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate?
The canonical SMILES for ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate is CCO/C(=N\C(C)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate?
The InChIKey is BOMNTVHMEZOORW-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20FNO/c1-3-21-18(16-9-11-17(19)12-10-16)20-14(2)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/b20-18-.
What are the key properties of ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate?
ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate has a molecular weight of 285.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-N-(1-phenylpropan-2-yl)benzenecarboximidate is sourced from PubChem (CID 23330239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).