tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate

C16H19BrF3NO2 — CID 66665334

IUPACtert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H19BrF3NO2/c1-5-8-16(13(19)20,21-14(22)23-15(2,3)4)11-9-10(17)6-7-12(11)18/h5-7,9,13H,1,8H2,2-4H3,(H,21,22)
InChIKeyAQJQHAOTEKVJEZ-UHFFFAOYSA-N
MW394.23 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate

tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate (PubChem CID 66665334) has the molecular formula C16H19BrF3NO2 and a molecular weight of 394.23 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate
PubChem CID66665334
Molecular FormulaC16H19BrF3NO2
Molecular Weight394.23 g/mol
Exact Mass393.06
IUPAC Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H19BrF3NO2/c1-5-8-16(13(19)20,21-14(22)23-15(2,3)4)11-9-10(17)6-7-12(11)18/h5-7,9,13H,1,8H2,2-4H3,(H,21,22)
InChIKeyAQJQHAOTEKVJEZ-UHFFFAOYSA-N
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.23
LogP ≤ 55.15
H-Bond Donors ≤ 51
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-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate (CID 66665334) is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate?
The InChIKey is AQJQHAOTEKVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3NO2/c1-5-8-16(13(19)20,21-14(22)23-15(2,3)4)11-9-10(17)6-7-12(11)18/h5-7,9,13H,1,8H2,2-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate?
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate has a molecular weight of 394.23 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1,1-difluoropent-4-en-2-yl]carbamate is sourced from PubChem (CID 66665334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).