tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate

C14H16BrF2NO2 — CID 169468584

IUPACtert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H16BrF2NO2/c1-14(2,3)20-13(19)18-6-4-5-10-11(16)7-9(15)8-12(10)17/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyMUIXFOPYNAKWET-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 169468584) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
PubChem CID169468584
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Nametert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C14H16BrF2NO2/c1-14(2,3)20-13(19)18-6-4-5-10-11(16)7-9(15)8-12(10)17/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyMUIXFOPYNAKWET-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
CID 169467550
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate (CID 169468584) is tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1c(F)cc(Br)cc1F.
What is the InChIKey of tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate?
The InChIKey is MUIXFOPYNAKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c1-14(2,3)20-13(19)18-6-4-5-10-11(16)7-9(15)8-12(10)17/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 348.19 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).