tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate

C15H18F2N2O2 — CID 66677503

IUPACtert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)9-19(4)8-11-12(16)5-10(7-18)6-13(11)17/h5-6H,8-9H2,1-4H3
InChIKeyLKBMYNDVDBAHHZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate

tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate (PubChem CID 66677503) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate
PubChem CID66677503
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)9-19(4)8-11-12(16)5-10(7-18)6-13(11)17/h5-6H,8-9H2,1-4H3
InChIKeyLKBMYNDVDBAHHZ-UHFFFAOYSA-N
XLogP2.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate (CID 66677503) is tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1c(F)cc(C#N)cc1F.
What is the InChIKey of tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate?
The InChIKey is LKBMYNDVDBAHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)9-19(4)8-11-12(16)5-10(7-18)6-13(11)17/h5-6H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate?
tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate has a molecular weight of 296.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2,6-difluorophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 66677503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).