propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate

C13H18FNO — CID 59015028

IUPACpropan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate
SMILESCC(C)/N=C(/OC(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO/c1-9(2)15-13(16-10(3)4)11-5-7-12(14)8-6-11/h5-10H,1-4H3/b15-13+
InChIKeyMOYALVWEEJPWTJ-FYWRMAATSA-N
MW223.29 g/mol
LogP3.41
Rot. Bonds3

About propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate

propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate (PubChem CID 59015028) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate.

Molecular Properties

Compound Namepropan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate
PubChem CID59015028
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Namepropan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate
SMILESCC(C)/N=C(/OC(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO/c1-9(2)15-13(16-10(3)4)11-5-7-12(14)8-6-11/h5-10H,1-4H3/b15-13+
InChIKeyMOYALVWEEJPWTJ-FYWRMAATSA-N
XLogP3.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.41
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 propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate?
The IUPAC name of propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate (CID 59015028) is propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate.
What is the SMILES notation for propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate?
The canonical SMILES for propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate is CC(C)/N=C(/OC(C)C)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate?
The InChIKey is MOYALVWEEJPWTJ-FYWRMAATSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9(2)15-13(16-10(3)4)11-5-7-12(14)8-6-11/h5-10H,1-4H3/b15-13+.
What are the key properties of propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate?
propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate has a molecular weight of 223.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-fluoro-N-propan-2-ylbenzenecarboximidate is sourced from PubChem (CID 59015028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).