propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate

C13H14F2O2 — CID 11085876

IUPACpropan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate
SMILESCC(C)OC(=O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-10(2)17-12(16)13(14,15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyNIECGJQUFBIGSM-CMDGGOBGSA-N
MW240.25 g/mol
LogP3.29
Rot. Bonds4

About propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate

propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate (PubChem CID 11085876) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate
PubChem CID11085876
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namepropan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate
SMILESCC(C)OC(=O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C13H14F2O2/c1-10(2)17-12(16)13(14,15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyNIECGJQUFBIGSM-CMDGGOBGSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
Cinnamyl propionate
CID 5355850
2-Propynoic acid, 3-phenyl-, ethyl ester
CID 91516
1-Phenyl-3-acetoxybutane
CID 61517
1-Phenyl-2-propyl butyrate
CID 19857768
Benzeneethanol, alpha-methyl-, 1-acetate
CID 16457
Styryl acetate
CID 5960065
3-Phenylallyl propionate
CID 57500615
Methyl (3E)-4-phenyl-3-butenoate
CID 5370649
Ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
CID 10900854
Ethenol, 2-phenyl-, 1-acetate
CID 5380647
2-Phenylethyl trifluoroacetate
CID 568853

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The IUPAC name of propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate (CID 11085876) is propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate.
What is the SMILES notation for propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The canonical SMILES for propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate is CC(C)OC(=O)C(F)(F)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The InChIKey is NIECGJQUFBIGSM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-10(2)17-12(16)13(14,15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+.
What are the key properties of propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate?
propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate has a molecular weight of 240.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2,2-difluoro-4-phenylbut-3-enoate is sourced from PubChem (CID 11085876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).