methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate

C6H9F2NO2 — CID 146155601

IUPACmethyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN)CC1(F)F
InChIInChI=1S/C6H9F2NO2/c1-11-4(10)5(3-9)2-6(5,7)8/h2-3,9H2,1H3
InChIKeyPIDGRKZVOXEHIZ-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.14
Rot. Bonds2

About methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate

methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 146155601) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate
PubChem CID146155601
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namemethyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCOC(=O)C1(CN)CC1(F)F
InChIInChI=1S/C6H9F2NO2/c1-11-4(10)5(3-9)2-6(5,7)8/h2-3,9H2,1H3
InChIKeyPIDGRKZVOXEHIZ-UHFFFAOYSA-N
XLogP0.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate (CID 146155601) is methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate is COC(=O)C1(CN)CC1(F)F.
What is the InChIKey of methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is PIDGRKZVOXEHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-11-4(10)5(3-9)2-6(5,7)8/h2-3,9H2,1H3.
What are the key properties of methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate?
methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 165.14 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 146155601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).