tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate

C13H20F2N2O2 — CID 138746650

IUPACtert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate
SMILESC=N/C(=C(\C=C/C)CNC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H20F2N2O2/c1-6-7-9(10(16-5)11(14)15)8-17-12(18)19-13(2,3)4/h6-7,11H,5,8H2,1-4H3,(H,17,18)/b7-6-,10-9+
InChIKeyJWERLQIVHISLSR-IXWMQOLASA-N
MW274.31 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate

tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate (PubChem CID 138746650) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate
PubChem CID138746650
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Nametert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate
SMILESC=N/C(=C(\C=C/C)CNC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H20F2N2O2/c1-6-7-9(10(16-5)11(14)15)8-17-12(18)19-13(2,3)4/h6-7,11H,5,8H2,1-4H3,(H,17,18)/b7-6-,10-9+
InChIKeyJWERLQIVHISLSR-IXWMQOLASA-N
XLogP3.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate (CID 138746650) is tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate is C=N/C(=C(\C=C/C)CNC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate?
The InChIKey is JWERLQIVHISLSR-IXWMQOLASA-N. The full InChI is InChI=1S/C13H20F2N2O2/c1-6-7-9(10(16-5)11(14)15)8-17-12(18)19-13(2,3)4/h6-7,11H,5,8H2,1-4H3,(H,17,18)/b7-6-,10-9+.
What are the key properties of tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate?
tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate has a molecular weight of 274.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate is sourced from PubChem (CID 138746650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).