2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate

C12H18F2O2 — CID 155355016

IUPAC2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCC(F)(F)C1
InChIInChI=1S/C12H18F2O2/c1-8(2)10(15)16-11(3,4)9-5-6-12(13,14)7-9/h9H,1,5-7H2,2-4H3
InChIKeyJWUFMSHXSACFHD-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.32
Rot. Bonds3

About 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate

2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 155355016) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
PubChem CID155355016
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCC(F)(F)C1
InChIInChI=1S/C12H18F2O2/c1-8(2)10(15)16-11(3,4)9-5-6-12(13,14)7-9/h9H,1,5-7H2,2-4H3
InChIKeyJWUFMSHXSACFHD-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.32
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

2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
3-tert-butyl-1,1-difluorocyclopentane
CID 59458655
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane
CID 158523414
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
CID 58734462
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
2-piperidin-1-ium-4-ylpropan-2-yl 4,4-difluorocyclohexane-1-carboxylate
CID 167315508
acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
CID 158054179
2-piperidin-1-ium-4-ylpropan-2-yl 2-fluoroprop-2-enoate
CID 167316028
2-(3-tricyclo[5.3.0.03,9]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 91020888

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate (CID 155355016) is 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is JWUFMSHXSACFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-8(2)10(15)16-11(3,4)9-5-6-12(13,14)7-9/h9H,1,5-7H2,2-4H3.
What are the key properties of 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate?
2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 232.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 155355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).