methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate

C12H12F2O2 — CID 116963872

IUPACmethyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C12H12F2O2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyFYBJEOMWGNJBKI-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.56
Rot. Bonds2

About methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate

methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate (PubChem CID 116963872) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
PubChem CID116963872
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Namemethyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C12H12F2O2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyFYBJEOMWGNJBKI-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
methyl 1-(4-cyano-3-fluorophenyl)cyclopropane-1-carboxylate
CID 58915196
methyl 1-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxylate
CID 116963948
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl 1-(3,4-difluorophenyl)-2-methylcyclopropane-1-carboxylate
CID 116842958
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(4-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylate
CID 146506690

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate (CID 116963872) is methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(F)c(F)c2)CCC1.
What is the InChIKey of methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is FYBJEOMWGNJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-16-11(15)12(5-2-6-12)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate?
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 226.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116963872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).