methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate

C12H12ClFO2 — CID 139381558

IUPACmethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12ClFO2/c1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeyWPJTXUBBCKCUFM-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.15
Rot. Bonds2

About methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate

methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 139381558) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID139381558
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Namemethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12ClFO2/c1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeyWPJTXUBBCKCUFM-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate (CID 139381558) is methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is WPJTXUBBCKCUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 242.68 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139381558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).