methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate

C15H16BrF2NO3 — CID 170278094

IUPACmethyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)CC1(c2cc(Br)ccc2C=O)CC1(F)F
InChIInChI=1S/C15H16BrF2NO3/c1-19(6-13(21)22-2)9-14(8-15(14,17)18)12-5-11(16)4-3-10(12)7-20/h3-5,7H,6,8-9H2,1-2H3
InChIKeyLDEDPRSNXMPSGV-UHFFFAOYSA-N
MW376.20 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate

methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate (PubChem CID 170278094) has the molecular formula C15H16BrF2NO3 and a molecular weight of 376.20 g/mol. Its IUPAC name is methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate
PubChem CID170278094
Molecular FormulaC15H16BrF2NO3
Molecular Weight376.20 g/mol
Exact Mass375.03
IUPAC Namemethyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)CC1(c2cc(Br)ccc2C=O)CC1(F)F
InChIInChI=1S/C15H16BrF2NO3/c1-19(6-13(21)22-2)9-14(8-15(14,17)18)12-5-11(16)4-3-10(12)7-20/h3-5,7H,6,8-9H2,1-2H3
InChIKeyLDEDPRSNXMPSGV-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]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 methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate (CID 170278094) is methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate is COC(=O)CN(C)CC1(c2cc(Br)ccc2C=O)CC1(F)F.
What is the InChIKey of methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate?
The InChIKey is LDEDPRSNXMPSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO3/c1-19(6-13(21)22-2)9-14(8-15(14,17)18)12-5-11(16)4-3-10(12)7-20/h3-5,7H,6,8-9H2,1-2H3.
What are the key properties of methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate?
methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate has a molecular weight of 376.20 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate is sourced from PubChem (CID 170278094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).