3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid

C15H17BrFNO3 — CID 76950062

IUPAC3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1cc(Br)ccc1F)C(C)CC(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-3-18(10(2)8-15(20)21)14(19)7-4-11-9-12(16)5-6-13(11)17/h4-7,9-10H,3,8H2,1-2H3,(H,20,21)
InChIKeyFGJRXBSYRIOZAE-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.31
Rot. Bonds6

About 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid

3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid (PubChem CID 76950062) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
PubChem CID76950062
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1cc(Br)ccc1F)C(C)CC(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-3-18(10(2)8-15(20)21)14(19)7-4-11-9-12(16)5-6-13(11)17/h4-7,9-10H,3,8H2,1-2H3,(H,20,21)
InChIKeyFGJRXBSYRIOZAE-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 9107544
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503764
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid (CID 76950062) is 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid is CCN(C(=O)C=Cc1cc(Br)ccc1F)C(C)CC(=O)O.
What is the InChIKey of 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The InChIKey is FGJRXBSYRIOZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-3-18(10(2)8-15(20)21)14(19)7-4-11-9-12(16)5-6-13(11)17/h4-7,9-10H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid?
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid has a molecular weight of 358.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid is sourced from PubChem (CID 76950062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).