tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate

C12H14BrFN2O2 — CID 4564535

IUPACtert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O2/c1-12(2,3)18-11(17)16-15-7-8-6-9(13)4-5-10(8)14/h4-7H,1-3H3,(H,16,17)
InChIKeyGNYGWKJUDMPMHD-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate

tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate (PubChem CID 4564535) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
PubChem CID4564535
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Nametert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2O2/c1-12(2,3)18-11(17)16-15-7-8-6-9(13)4-5-10(8)14/h4-7H,1-3H3,(H,16,17)
InChIKeyGNYGWKJUDMPMHD-UHFFFAOYSA-N
XLogP3.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 3569932
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5335710
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 42995419
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
methyl N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]carbamate
CID 6174064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate (CID 4564535) is tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)NN=Cc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate?
The InChIKey is GNYGWKJUDMPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-12(2,3)18-11(17)16-15-7-8-6-9(13)4-5-10(8)14/h4-7H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate?
tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate has a molecular weight of 317.16 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 4564535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).