ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate

C12H9F5O2 — CID 87938295

IUPACethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-2-19-12(18)5-3-4(5)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,2-3H2,1H3
InChIKeyNNKJFNLGAQBRJT-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate

ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate (PubChem CID 87938295) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
PubChem CID87938295
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Nameethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-2-19-12(18)5-3-4(5)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,2-3H2,1H3
InChIKeyNNKJFNLGAQBRJT-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
ethyl 2-(4-hydroxy-2,3-dimethylphenyl)cyclopropane-1-carboxylate
CID 90118005
ethyl 2-(2-methyl-1,3-oxazol-4-yl)cyclopropane-1-carboxylate
CID 89415647
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 2-[3-(2-ethyl-1,3-dioxolan-2-yl)-6-fluoro-2-methoxyphenyl]cyclopropane-1-carboxylate
CID 58763350
ethyl 2-[2-(4,4-difluorocyclohexyl)-6-methylphenyl]cyclopropane-1-carboxylate
CID 175990547
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate (CID 87938295) is ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is NNKJFNLGAQBRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O2/c1-2-19-12(18)5-3-4(5)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate?
ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 280.19 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 87938295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).