methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate

C13H14F2O3 — CID 116929868

IUPACmethyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc(F)c(OC)cc2F)CC1
InChIInChI=1S/C13H14F2O3/c1-17-11-6-9(14)8(5-10(11)15)7-13(3-4-13)12(16)18-2/h5-6H,3-4,7H2,1-2H3
InChIKeyHRMKVSWIEIMMLQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate

methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 116929868) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate
PubChem CID116929868
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cc(F)c(OC)cc2F)CC1
InChIInChI=1S/C13H14F2O3/c1-17-11-6-9(14)8(5-10(11)15)7-13(3-4-13)12(16)18-2/h5-6H,3-4,7H2,1-2H3
InChIKeyHRMKVSWIEIMMLQ-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate (CID 116929868) is methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cc2cc(F)c(OC)cc2F)CC1.
What is the InChIKey of methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is HRMKVSWIEIMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-17-11-6-9(14)8(5-10(11)15)7-13(3-4-13)12(16)18-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate?
methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,5-difluoro-4-methoxyphenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 116929868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).