methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate

C12H15F2NO2 — CID 115529790

IUPACmethyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate
SMILESCNC(CC(=O)OC)c1cccc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-15-10(7-11(16)17-2)8-4-3-5-9(6-8)12(13)14/h3-6,10,12,15H,7H2,1-2H3
InChIKeyIYEIYCWIMQXCIL-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate

methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate (PubChem CID 115529790) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate
PubChem CID115529790
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate
SMILESCNC(CC(=O)OC)c1cccc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-15-10(7-11(16)17-2)8-4-3-5-9(6-8)12(13)14/h3-6,10,12,15H,7H2,1-2H3
InChIKeyIYEIYCWIMQXCIL-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate?
The IUPAC name of methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate (CID 115529790) is methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate?
The canonical SMILES for methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate is CNC(CC(=O)OC)c1cccc(C(F)F)c1.
What is the InChIKey of methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate?
The InChIKey is IYEIYCWIMQXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-15-10(7-11(16)17-2)8-4-3-5-9(6-8)12(13)14/h3-6,10,12,15H,7H2,1-2H3.
What are the key properties of methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate?
methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate has a molecular weight of 243.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate is sourced from PubChem (CID 115529790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).