tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate

C13H17BrFNO2 — CID 78994243

IUPACtert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)8-16-7-9-4-5-11(15)10(14)6-9/h4-6,16H,7-8H2,1-3H3
InChIKeyYUUHIRAZYHOGJM-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate

tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate (PubChem CID 78994243) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
PubChem CID78994243
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)8-16-7-9-4-5-11(15)10(14)6-9/h4-6,16H,7-8H2,1-3H3
InChIKeyYUUHIRAZYHOGJM-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
2-[(3-bromo-4-fluorophenyl)methylamino]-N-ethylacetamide
CID 43398957
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate (CID 78994243) is tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate?
The InChIKey is YUUHIRAZYHOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)8-16-7-9-4-5-11(15)10(14)6-9/h4-6,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate?
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate has a molecular weight of 318.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate is sourced from PubChem (CID 78994243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).