ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate

C12H12BrFO2 — CID 165388443

IUPACethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(F)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrFO2/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-7,11H,2-3H2,1H3
InChIKeyXJMQWSXFPLIOCS-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.58
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate

ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate (PubChem CID 165388443) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
PubChem CID165388443
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Nameethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(F)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrFO2/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-7,11H,2-3H2,1H3
InChIKeyXJMQWSXFPLIOCS-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.58
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

ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
CID 162404647
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate (CID 165388443) is ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate is C=C(C(=O)OCC)C(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate?
The InChIKey is XJMQWSXFPLIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-7,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate?
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate has a molecular weight of 287.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate is sourced from PubChem (CID 165388443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).