methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate

C14H17F2NO2 — CID 167814164

IUPACmethyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate
SMILESCOC(=O)C(Nc1cccc(C(C)(F)F)c1)C1CC1
InChIInChI=1S/C14H17F2NO2/c1-14(15,16)10-4-3-5-11(8-10)17-12(9-6-7-9)13(18)19-2/h3-5,8-9,12,17H,6-7H2,1-2H3
InChIKeyYZGODGGFJSCIGB-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate

methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate (PubChem CID 167814164) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate
PubChem CID167814164
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate
SMILESCOC(=O)C(Nc1cccc(C(C)(F)F)c1)C1CC1
InChIInChI=1S/C14H17F2NO2/c1-14(15,16)10-4-3-5-11(8-10)17-12(9-6-7-9)13(18)19-2/h3-5,8-9,12,17H,6-7H2,1-2H3
InChIKeyYZGODGGFJSCIGB-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate?
The IUPAC name of methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate (CID 167814164) is methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate.
What is the SMILES notation for methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate?
The canonical SMILES for methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate is COC(=O)C(Nc1cccc(C(C)(F)F)c1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate?
The InChIKey is YZGODGGFJSCIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(15,16)10-4-3-5-11(8-10)17-12(9-6-7-9)13(18)19-2/h3-5,8-9,12,17H,6-7H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate?
methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate has a molecular weight of 269.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate is sourced from PubChem (CID 167814164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).