ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate

C12H12F2O2 — CID 25002773

IUPACethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H12F2O2/c1-3-16-12(15)10(11(13)14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyYZQUWKWFOKSGRU-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.17
Rot. Bonds3

About ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate

ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate (PubChem CID 25002773) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
PubChem CID25002773
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Nameethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(F)F)c1ccc(C)cc1
InChIInChI=1S/C12H12F2O2/c1-3-16-12(15)10(11(13)14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyYZQUWKWFOKSGRU-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.17
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 (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 42638338
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 2-[4-(methoxymethoxy)phenyl]-3-(4-methylphenyl)pent-2-enoate
CID 91024037
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate (CID 25002773) is ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate is CCOC(=O)C(=C(F)F)c1ccc(C)cc1.
What is the InChIKey of ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate?
The InChIKey is YZQUWKWFOKSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-3-16-12(15)10(11(13)14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate?
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate has a molecular weight of 226.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 25002773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).