methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate

C13H17BrFNO2 — CID 81436887

IUPACmethyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-4-8(2)16-12(13(17)18-3)9-5-6-10(14)11(15)7-9/h5-8,12,16H,4H2,1-3H3
InChIKeyXWHCZAIQCDXZST-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate

methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate (PubChem CID 81436887) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
PubChem CID81436887
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-4-8(2)16-12(13(17)18-3)9-5-6-10(14)11(15)7-9/h5-8,12,16H,4H2,1-3H3
InChIKeyXWHCZAIQCDXZST-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-chlorophenyl)-2-(butan-2-ylamino)acetate
CID 83230709
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate
CID 114077402
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
CID 54908422
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
2-(4-bromo-3-fluorophenyl)-2-(2-methylpropylamino)acetamide
CID 81436324
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate?
The IUPAC name of methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate (CID 81436887) is methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate.
What is the SMILES notation for methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate?
The canonical SMILES for methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate is CCC(C)NC(C(=O)OC)c1ccc(Br)c(F)c1.
What is the InChIKey of methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate?
The InChIKey is XWHCZAIQCDXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-4-8(2)16-12(13(17)18-3)9-5-6-10(14)11(15)7-9/h5-8,12,16H,4H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate?
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate has a molecular weight of 318.19 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate is sourced from PubChem (CID 81436887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).