methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate

C10H9BrFNO2 — CID 129120743

IUPACmethyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(NBr)c1
InChIInChI=1S/C10H9BrFNO2/c1-15-10(14)3-2-7-4-8(12)6-9(5-7)13-11/h2-6,13H,1H3/b3-2+
InChIKeyAYIDDBVZHLCPMR-NSCUHMNNSA-N
MW274.09 g/mol
LogP2.73
Rot. Bonds3

About methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate (PubChem CID 129120743) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
PubChem CID129120743
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Namemethyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(NBr)c1
InChIInChI=1S/C10H9BrFNO2/c1-15-10(14)3-2-7-4-8(12)6-9(5-7)13-11/h2-6,13H,1H3/b3-2+
InChIKeyAYIDDBVZHLCPMR-NSCUHMNNSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 118370786
1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
CID 159284489
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 144922152
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate (CID 129120743) is methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(NBr)c1.
What is the InChIKey of methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate?
The InChIKey is AYIDDBVZHLCPMR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-15-10(14)3-2-7-4-8(12)6-9(5-7)13-11/h2-6,13H,1H3/b3-2+.
What are the key properties of methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate has a molecular weight of 274.09 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 129120743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).