methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate

C9H12F2O2 — CID 166524736

IUPACmethyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate
SMILESC=C[C@@H]1C(F)(F)[C@]1(C)CC(=O)OC
InChIInChI=1S/C9H12F2O2/c1-4-6-8(2,9(6,10)11)5-7(12)13-3/h4,6H,1,5H2,2-3H3/t6-,8+/m0/s1
InChIKeyKPKLFPVPHCSKJD-POYBYMJQSA-N
MW190.19 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate

methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate (PubChem CID 166524736) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate
PubChem CID166524736
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate
SMILESC=C[C@@H]1C(F)(F)[C@]1(C)CC(=O)OC
InChIInChI=1S/C9H12F2O2/c1-4-6-8(2,9(6,10)11)5-7(12)13-3/h4,6H,1,5H2,2-3H3/t6-,8+/m0/s1
InChIKeyKPKLFPVPHCSKJD-POYBYMJQSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(heptafluoropropyl)-2-(trifluoromethyl)pent-4-en-1-oate
CID 3019400
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 14245370
trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 134975730
methyl 2-methyl-2-[(1R)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate
CID 177930323
trans-methyl (1R,2S)-2-fluoro-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 11159464
cis-methyl (1S,2S)-2-fluoro-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 11423729
Ethyl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944062
trans-ethyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944063
methyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 14245369
ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 15575054
methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 18605453
Methyl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 20063557

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate?
The IUPAC name of methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate (CID 166524736) is methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate is C=C[C@@H]1C(F)(F)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate?
The InChIKey is KPKLFPVPHCSKJD-POYBYMJQSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-4-6-8(2,9(6,10)11)5-7(12)13-3/h4,6H,1,5H2,2-3H3/t6-,8+/m0/s1.
What are the key properties of methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate?
methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate has a molecular weight of 190.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-ethenyl-2,2-difluoro-1-methylcyclopropyl]acetate is sourced from PubChem (CID 166524736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).