tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate

C14H17BrFNO2 — CID 169468547

IUPACtert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyJIYSMZULXVCQCP-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169468547) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169468547
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nametert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyJIYSMZULXVCQCP-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 4564535
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate (CID 169468547) is tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is JIYSMZULXVCQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 330.20 g/mol, XLogP of 4.13, 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-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).