tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate

C14H26ClFN2O2 — CID 170033535

IUPACtert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate
SMILESCC/C(=C\C(C)F)N(C)CCN(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26ClFN2O2/c1-7-12(10-11(2)16)17(6)8-9-18(15)13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3/b12-10+
InChIKeyWNPUOEXGGQJDHK-ZRDIBKRKSA-N
MW308.83 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate

tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate (PubChem CID 170033535) has the molecular formula C14H26ClFN2O2 and a molecular weight of 308.83 g/mol. Its IUPAC name is tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate
PubChem CID170033535
Molecular FormulaC14H26ClFN2O2
Molecular Weight308.83 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate
SMILESCC/C(=C\C(C)F)N(C)CCN(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26ClFN2O2/c1-7-12(10-11(2)16)17(6)8-9-18(15)13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3/b12-10+
InChIKeyWNPUOEXGGQJDHK-ZRDIBKRKSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate (CID 170033535) is tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate is CC/C(=C\C(C)F)N(C)CCN(Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate?
The InChIKey is WNPUOEXGGQJDHK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H26ClFN2O2/c1-7-12(10-11(2)16)17(6)8-9-18(15)13(19)20-14(3,4)5/h10-11H,7-9H2,1-6H3/b12-10+.
What are the key properties of tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate?
tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate has a molecular weight of 308.83 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-chloro-N-[2-[[(E)-5-fluorohex-3-en-3-yl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 170033535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).