butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate

C13H16FNO2 — CID 139225007

IUPACbutyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1N
InChIInChI=1S/C13H16FNO2/c1-2-3-8-17-13(16)7-4-10-9-11(14)5-6-12(10)15/h4-7,9H,2-3,8,15H2,1H3/b7-4+
InChIKeyQBQBYNYMXKQSMM-QPJJXVBHSA-N
MW237.27 g/mol
LogP2.76
Rot. Bonds5

About butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate

butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate (PubChem CID 139225007) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
PubChem CID139225007
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namebutyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1N
InChIInChI=1S/C13H16FNO2/c1-2-3-8-17-13(16)7-4-10-9-11(14)5-6-12(10)15/h4-7,9H,2-3,8,15H2,1H3/b7-4+
InChIKeyQBQBYNYMXKQSMM-QPJJXVBHSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate (CID 139225007) is butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1cc(F)ccc1N.
What is the InChIKey of butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate?
The InChIKey is QBQBYNYMXKQSMM-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-3-8-17-13(16)7-4-10-9-11(14)5-6-12(10)15/h4-7,9H,2-3,8,15H2,1H3/b7-4+.
What are the key properties of butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate?
butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate has a molecular weight of 237.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 139225007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).