ethyl 3,4-difluorocyclopentane-1-carboxylate

C8H12F2O2 — CID 155893125

IUPACethyl 3,4-difluorocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(F)C(F)C1
InChIInChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3
InChIKeyIUNGYIKEKVKPOM-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds2

About ethyl 3,4-difluorocyclopentane-1-carboxylate

ethyl 3,4-difluorocyclopentane-1-carboxylate (PubChem CID 155893125) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is ethyl 3,4-difluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-difluorocyclopentane-1-carboxylate
PubChem CID155893125
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Nameethyl 3,4-difluorocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(F)C(F)C1
InChIInChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3
InChIKeyIUNGYIKEKVKPOM-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
ethyl 3-(difluoromethoxymethyl)cyclobutane-1-carboxylate
CID 118062237
ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
CID 114771965
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-difluorocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3,4-difluorocyclopentane-1-carboxylate (CID 155893125) is ethyl 3,4-difluorocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3,4-difluorocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3,4-difluorocyclopentane-1-carboxylate is CCOC(=O)C1CC(F)C(F)C1.
What is the InChIKey of ethyl 3,4-difluorocyclopentane-1-carboxylate?
The InChIKey is IUNGYIKEKVKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 3,4-difluorocyclopentane-1-carboxylate?
ethyl 3,4-difluorocyclopentane-1-carboxylate has a molecular weight of 178.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-difluorocyclopentane-1-carboxylate is sourced from PubChem (CID 155893125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).