ethyl 4-[cyclobutyl(difluoro)methyl]benzoate

C14H16F2O2 — CID 69437235

IUPACethyl 4-[cyclobutyl(difluoro)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)C2CCC2)cc1
InChIInChI=1S/C14H16F2O2/c1-2-18-13(17)10-6-8-12(9-7-10)14(15,16)11-4-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyRBEREJVCBYTBMM-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.76
Rot. Bonds4

About ethyl 4-[cyclobutyl(difluoro)methyl]benzoate

ethyl 4-[cyclobutyl(difluoro)methyl]benzoate (PubChem CID 69437235) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 4-[cyclobutyl(difluoro)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[cyclobutyl(difluoro)methyl]benzoate
PubChem CID69437235
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Nameethyl 4-[cyclobutyl(difluoro)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)C2CCC2)cc1
InChIInChI=1S/C14H16F2O2/c1-2-18-13(17)10-6-8-12(9-7-10)14(15,16)11-4-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyRBEREJVCBYTBMM-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69437237
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156764727
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclobutyl(difluoro)methyl]benzoate?
The IUPAC name of ethyl 4-[cyclobutyl(difluoro)methyl]benzoate (CID 69437235) is ethyl 4-[cyclobutyl(difluoro)methyl]benzoate.
What is the SMILES notation for ethyl 4-[cyclobutyl(difluoro)methyl]benzoate?
The canonical SMILES for ethyl 4-[cyclobutyl(difluoro)methyl]benzoate is CCOC(=O)c1ccc(C(F)(F)C2CCC2)cc1.
What is the InChIKey of ethyl 4-[cyclobutyl(difluoro)methyl]benzoate?
The InChIKey is RBEREJVCBYTBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-2-18-13(17)10-6-8-12(9-7-10)14(15,16)11-4-3-5-11/h6-9,11H,2-5H2,1H3.
What are the key properties of ethyl 4-[cyclobutyl(difluoro)methyl]benzoate?
ethyl 4-[cyclobutyl(difluoro)methyl]benzoate has a molecular weight of 254.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclobutyl(difluoro)methyl]benzoate is sourced from PubChem (CID 69437235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).