tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate

C15H18BrF2NO2 — CID 66666181

IUPACtert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C15H18BrF2NO2/c1-5-15(12(17)18,10-7-6-8-11(16)9-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20)
InChIKeyPWAARYGBWUWJRK-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate

tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate (PubChem CID 66666181) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate
PubChem CID66666181
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C15H18BrF2NO2/c1-5-15(12(17)18,10-7-6-8-11(16)9-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20)
InChIKeyPWAARYGBWUWJRK-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.62
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-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate (CID 66666181) is tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate is C=CC(NC(=O)OC(C)(C)C)(c1cccc(Br)c1)C(F)F.
What is the InChIKey of tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate?
The InChIKey is PWAARYGBWUWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-5-15(12(17)18,10-7-6-8-11(16)9-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate?
tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate has a molecular weight of 362.21 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromophenyl)-1,1-difluorobut-3-en-2-yl]carbamate is sourced from PubChem (CID 66666181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).