tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate

C14H17F2NO2 — CID 22490358

IUPACtert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-5-8-17(13(18)19-14(2,3)4)10-6-7-11(15)12(16)9-10/h5-7,9H,1,8H2,2-4H3
InChIKeyRTITXPITOOWYHH-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate

tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate (PubChem CID 22490358) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate
PubChem CID22490358
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nametert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-5-8-17(13(18)19-14(2,3)4)10-6-7-11(15)12(16)9-10/h5-7,9H,1,8H2,2-4H3
InChIKeyRTITXPITOOWYHH-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate (CID 22490358) is tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate?
The InChIKey is RTITXPITOOWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-5-8-17(13(18)19-14(2,3)4)10-6-7-11(15)12(16)9-10/h5-7,9H,1,8H2,2-4H3.
What are the key properties of tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate?
tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate has a molecular weight of 269.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,4-difluorophenyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 22490358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).