tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate

C14H19BrFNO2 — CID 103917117

IUPACtert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-9(11-6-5-10(16)7-12(11)15)17-8-13(18)19-14(2,3)4/h5-7,9,17H,8H2,1-4H3
InChIKeyUTNHPLSALNYZQY-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate

tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate (PubChem CID 103917117) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
PubChem CID103917117
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-9(11-6-5-10(16)7-12(11)15)17-8-13(18)19-14(2,3)4/h5-7,9,17H,8H2,1-4H3
InChIKeyUTNHPLSALNYZQY-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103787855
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl 2-[1-(2-methoxy-4-methylphenyl)ethylamino]acetate
CID 81463582
tert-butyl N-[3-[1-(2-bromo-4-fluorophenyl)ethylamino]phenyl]carbamate
CID 114068440
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 114068412
5-[1-(2-bromo-4-fluorophenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 103898959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate?
The IUPAC name of tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate (CID 103917117) is tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate is CC(NCC(=O)OC(C)(C)C)c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate?
The InChIKey is UTNHPLSALNYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-9(11-6-5-10(16)7-12(11)15)17-8-13(18)19-14(2,3)4/h5-7,9,17H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate?
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate has a molecular weight of 332.21 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate is sourced from PubChem (CID 103917117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).