tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate

C15H18F3NO3 — CID 59588982

IUPACtert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(/F)COc1ccc(F)c(F)c1
InChIInChI=1S/C15H18F3NO3/c1-15(2,3)22-14(20)19-7-6-10(16)9-21-11-4-5-12(17)13(18)8-11/h4-6,8H,7,9H2,1-3H3,(H,19,20)/b10-6+
InChIKeyDFGXEYDHJADVMN-UXBLZVDNSA-N
MW317.31 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate (PubChem CID 59588982) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate
PubChem CID59588982
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(/F)COc1ccc(F)c(F)c1
InChIInChI=1S/C15H18F3NO3/c1-15(2,3)22-14(20)19-7-6-10(16)9-21-11-4-5-12(17)13(18)8-11/h4-6,8H,7,9H2,1-3H3,(H,19,20)/b10-6+
InChIKeyDFGXEYDHJADVMN-UXBLZVDNSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate (CID 59588982) is tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(/F)COc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate?
The InChIKey is DFGXEYDHJADVMN-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-15(2,3)22-14(20)19-7-6-10(16)9-21-11-4-5-12(17)13(18)8-11/h4-6,8H,7,9H2,1-3H3,(H,19,20)/b10-6+.
What are the key properties of tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate has a molecular weight of 317.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 59588982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).