ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C12H16F2O2 — CID 68746272

IUPACethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C2CC2(F)F)C1(C)C
InChIInChI=1S/C12H16F2O2/c1-4-16-10(15)9-8(11(9,2)3)5-7-6-12(7,13)14/h5,8-9H,4,6H2,1-3H3
InChIKeyFKXOOYZIEMXURE-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.79
Rot. Bonds3

About ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 68746272) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID68746272
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Nameethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C2CC2(F)F)C1(C)C
InChIInChI=1S/C12H16F2O2/c1-4-16-10(15)9-8(11(9,2)3)5-7-6-12(7,13)14/h5,8-9H,4,6H2,1-3H3
InChIKeyFKXOOYZIEMXURE-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)methyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 139622043
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
trans-ethyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 159956077
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
CID 74019557
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 68746272) is ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1C(C=C2CC2(F)F)C1(C)C.
What is the InChIKey of ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FKXOOYZIEMXURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-4-16-10(15)9-8(11(9,2)3)5-7-6-12(7,13)14/h5,8-9H,4,6H2,1-3H3.
What are the key properties of ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 230.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68746272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).