2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate

C12H12F2O2 — CID 11401868

IUPAC2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCC(C(=O)OCCc1ccccc1)=C(F)F
InChIInChI=1S/C12H12F2O2/c1-9(11(13)14)12(15)16-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyNAUZSQINZKJVFN-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.94
Rot. Bonds4

About 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate

2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate (PubChem CID 11401868) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate
PubChem CID11401868
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCC(C(=O)OCCc1ccccc1)=C(F)F
InChIInChI=1S/C12H12F2O2/c1-9(11(13)14)12(15)16-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyNAUZSQINZKJVFN-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.94
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

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2-phenylethyl 2-aminoprop-2-enoate
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1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 2-(4-methoxyphenyl)-2-oxoacetate
CID 135066132
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
CID 175978198
CID 175978198
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate?
The IUPAC name of 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate (CID 11401868) is 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate.
What is the SMILES notation for 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate?
The canonical SMILES for 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate is CC(C(=O)OCCc1ccccc1)=C(F)F.
What is the InChIKey of 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate?
The InChIKey is NAUZSQINZKJVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-9(11(13)14)12(15)16-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate?
2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate has a molecular weight of 226.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3,3-difluoro-2-methylprop-2-enoate is sourced from PubChem (CID 11401868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).