methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate

C11H17F2N3O2 — CID 60965012

IUPACmethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1nccn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-8(10(17)18-3)6-15(2)7-9-14-4-5-16(9)11(12)13/h4-5,8,11H,6-7H2,1-3H3
InChIKeySDULEDYSNKEVIC-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate

methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate (PubChem CID 60965012) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate
PubChem CID60965012
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Namemethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1nccn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-8(10(17)18-3)6-15(2)7-9-14-4-5-16(9)11(12)13/h4-5,8,11H,6-7H2,1-3H3
InChIKeySDULEDYSNKEVIC-UHFFFAOYSA-N
XLogP1.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
2-ethylhexyl 3-(2-methyl-1H-imidazol-1-yl)propanoate
CID 101860973
1H-Imidazolium, 1-((2,2-dimethyl-1-oxopropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705437
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((2-methyl-1-oxobutoxy)methyl)-, chloride
CID 135705473
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate (CID 60965012) is methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1nccn1C(F)F.
What is the InChIKey of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate?
The InChIKey is SDULEDYSNKEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-8(10(17)18-3)6-15(2)7-9-14-4-5-16(9)11(12)13/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate?
methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate has a molecular weight of 261.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60965012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).