tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate

C16H19F2NO3 — CID 123352484

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate
SMILESCCCC(=NC(=O)OC(C)(C)C)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO3/c1-5-6-13(19-15(21)22-16(2,3)4)14(20)11-9-10(17)7-8-12(11)18/h7-9H,5-6H2,1-4H3
InChIKeyJMULCWBYUOGNDK-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate (PubChem CID 123352484) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate
PubChem CID123352484
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate
SMILESCCCC(=NC(=O)OC(C)(C)C)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H19F2NO3/c1-5-6-13(19-15(21)22-16(2,3)4)14(20)11-9-10(17)7-8-12(11)18/h7-9H,5-6H2,1-4H3
InChIKeyJMULCWBYUOGNDK-UHFFFAOYSA-N
XLogP4.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate (CID 123352484) is tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate is CCCC(=NC(=O)OC(C)(C)C)C(=O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate?
The InChIKey is JMULCWBYUOGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-5-6-13(19-15(21)22-16(2,3)4)14(20)11-9-10(17)7-8-12(11)18/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate has a molecular weight of 311.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopentan-2-ylidene]carbamate is sourced from PubChem (CID 123352484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).