ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate

C14H19BrFNO2 — CID 64579497

IUPACethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNO2/c1-3-19-14(18)5-4-8-17-10(2)11-6-7-13(16)12(15)9-11/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyBHAKZVWICQXVBL-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.58
Rot. Bonds7

About ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate

ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate (PubChem CID 64579497) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
PubChem CID64579497
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nameethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNO2/c1-3-19-14(18)5-4-8-17-10(2)11-6-7-13(16)12(15)9-11/h6-7,9-10,17H,3-5,8H2,1-2H3
InChIKeyBHAKZVWICQXVBL-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate
CID 64579498
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate (CID 64579497) is ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate is CCOC(=O)CCCNC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate?
The InChIKey is BHAKZVWICQXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-3-19-14(18)5-4-8-17-10(2)11-6-7-13(16)12(15)9-11/h6-7,9-10,17H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate?
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate has a molecular weight of 332.21 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate is sourced from PubChem (CID 64579497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).