(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate

C13H14F2O3 — CID 86889974

IUPAC(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate
SMILESCC1CC1COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-8-5-10(8)7-17-12(16)9-3-2-4-11(6-9)18-13(14)15/h2-4,6,8,10,13H,5,7H2,1H3
InChIKeyQBVXUBSLFUJGKA-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.10
Rot. Bonds5

About (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate

(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate (PubChem CID 86889974) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate
PubChem CID86889974
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate
SMILESCC1CC1COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-8-5-10(8)7-17-12(16)9-3-2-4-11(6-9)18-13(14)15/h2-4,6,8,10,13H,5,7H2,1H3
InChIKeyQBVXUBSLFUJGKA-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylpropyl)morpholin-2-yl]methyl 3-(difluoromethoxy)benzoate
CID 78830796
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081901
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
3-(difluoromethoxy)-N-[(3-methylpiperidin-4-yl)methyl]benzamide
CID 114700030
furan-2-ylmethyl 3-(difluoromethoxy)benzoate
CID 2309813
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 102783612
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate?
The IUPAC name of (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate (CID 86889974) is (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate is CC1CC1COC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate?
The InChIKey is QBVXUBSLFUJGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-8-5-10(8)7-17-12(16)9-3-2-4-11(6-9)18-13(14)15/h2-4,6,8,10,13H,5,7H2,1H3.
What are the key properties of (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate?
(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate has a molecular weight of 256.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 86889974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).