[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate

C12H10F2O2 — CID 162574363

IUPAC[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate
SMILESO=C(O/C=C/C1CC1(F)F)c1ccccc1
InChIInChI=1S/C12H10F2O2/c13-12(14)8-10(12)6-7-16-11(15)9-4-2-1-3-5-9/h1-7,10H,8H2/b7-6+
InChIKeyDQEWZLOFXCZACQ-VOTSOKGWSA-N
MW224.21 g/mol
LogP3.01
Rot. Bonds3

About [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate

[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate (PubChem CID 162574363) has the molecular formula C12H10F2O2 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate.

Molecular Properties

Compound Name[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate
PubChem CID162574363
Molecular FormulaC12H10F2O2
Molecular Weight224.21 g/mol
Exact Mass224.06
IUPAC Name[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate
SMILESO=C(O/C=C/C1CC1(F)F)c1ccccc1
InChIInChI=1S/C12H10F2O2/c13-12(14)8-10(12)6-7-16-11(15)9-4-2-1-3-5-9/h1-7,10H,8H2/b7-6+
InChIKeyDQEWZLOFXCZACQ-VOTSOKGWSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(Z)-prop-1-enyl] benzoate
CID 11412549
2-methoxyethenyl benzoate
CID 68559568
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-2-[(1R)-2,2-diphenylcyclopentyl]oxyethenyl] benzoate
CID 11090295
3-chloroprop-1-enyl benzoate
CID 54428210
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
2-(dimethylamino)ethenyl benzoate
CID 129240489
(4,4-difluorooxolan-3-yl) benzoate
CID 152635930
ethenyl benzoate
CID 158178912
CID 69279397
CID 69279397
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
2-methylprop-1-enyl benzoate
CID 10487501

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate?
The IUPAC name of [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate (CID 162574363) is [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate.
What is the SMILES notation for [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate?
The canonical SMILES for [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate is O=C(O/C=C/C1CC1(F)F)c1ccccc1.
What is the InChIKey of [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate?
The InChIKey is DQEWZLOFXCZACQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10F2O2/c13-12(14)8-10(12)6-7-16-11(15)9-4-2-1-3-5-9/h1-7,10H,8H2/b7-6+.
What are the key properties of [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate?
[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate has a molecular weight of 224.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate is sourced from PubChem (CID 162574363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).