methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate

C14H16F2O2 — CID 126514851

IUPACmethyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C2CC(F)(F)C2)cc1C
InChIInChI=1S/C14H16F2O2/c1-8-5-12(13(17)18-3)9(2)4-11(8)10-6-14(15,16)7-10/h4-5,10H,6-7H2,1-3H3
InChIKeyUMMWWLKFKWWKRT-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.60
Rot. Bonds2

About methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate

methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate (PubChem CID 126514851) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
PubChem CID126514851
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Namemethyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C2CC(F)(F)C2)cc1C
InChIInChI=1S/C14H16F2O2/c1-8-5-12(13(17)18-3)9(2)4-11(8)10-6-14(15,16)7-10/h4-5,10H,6-7H2,1-3H3
InChIKeyUMMWWLKFKWWKRT-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
methyl 2,5-dimethyl-4-morpholin-2-ylbenzoate
CID 176562995
methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate
CID 176939586
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824497
methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
CID 123333353
methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate?
The IUPAC name of methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate (CID 126514851) is methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate?
The canonical SMILES for methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate is COC(=O)c1cc(C)c(C2CC(F)(F)C2)cc1C.
What is the InChIKey of methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate?
The InChIKey is UMMWWLKFKWWKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-8-5-12(13(17)18-3)9(2)4-11(8)10-6-14(15,16)7-10/h4-5,10H,6-7H2,1-3H3.
What are the key properties of methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate?
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate is sourced from PubChem (CID 126514851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).