methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate

C10H8BrFO2 — CID 18989439

IUPACmethyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+
InChIKeyXRTIKCDGWXFCNF-HWKANZROSA-N
MW259.07 g/mol
LogP2.77
Rot. Bonds2

About methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate

methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 18989439) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID18989439
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Namemethyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1F
InChIInChI=1S/C10H8BrFO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+
InChIKeyXRTIKCDGWXFCNF-HWKANZROSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 118370786
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 144922152
methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
CID 59052935
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 78574149
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate (CID 18989439) is methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Br)cc1F.
What is the InChIKey of methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is XRTIKCDGWXFCNF-HWKANZROSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate?
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 259.07 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 18989439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).