ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate

C12H15BrFNO2 — CID 79735551

IUPACethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-17-12(16)6-5-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyGCMKAFMCCRINSA-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate

ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate (PubChem CID 79735551) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
PubChem CID79735551
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-2-17-12(16)6-5-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyGCMKAFMCCRINSA-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-4-(3-bromo-4-ethoxyphenyl)butanoate
CID 104658343
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
3-amino-3-(3-bromo-4-fluorophenyl)propan-1-ol;hydrochloride
CID 170874533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate?
The IUPAC name of ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate (CID 79735551) is ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate is CCOC(=O)CCC(N)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate?
The InChIKey is GCMKAFMCCRINSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-17-12(16)6-5-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,11H,2,5-6,15H2,1H3.
What are the key properties of ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate?
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate has a molecular weight of 304.16 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate is sourced from PubChem (CID 79735551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).