4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid

C13H13BrFNO3 — CID 43092009

IUPAC4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFNO3/c14-10-4-5-11(15)9(8-10)3-6-12(17)16-7-1-2-13(18)19/h3-6,8H,1-2,7H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyNLKLCAPZUWRDIX-ZZXKWVIFSA-N
MW330.15 g/mol
LogP2.58
Rot. Bonds6

About 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43092009) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43092009
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFNO3/c14-10-4-5-11(15)9(8-10)3-6-12(17)16-7-1-2-13(18)19/h3-6,8H,1-2,7H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyNLKLCAPZUWRDIX-ZZXKWVIFSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
3-(5-bromo-2-fluorophenyl)-N-[(E)-hydrazinylidenemethyl]prop-2-enamide
CID 137156597
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid (CID 43092009) is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is NLKLCAPZUWRDIX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-10-4-5-11(15)9(8-10)3-6-12(17)16-7-1-2-13(18)19/h3-6,8H,1-2,7H2,(H,16,17)(H,18,19)/b6-3+.
What are the key properties of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 330.15 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43092009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).