[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C18H15BrF3NO4 — CID 55393532

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C18H15BrF3NO4/c1-23(9-11-2-5-13(6-3-11)27-18(21)22)16(24)10-26-17(25)14-7-4-12(20)8-15(14)19/h2-8,18H,9-10H2,1H3
InChIKeyOFPVDZZKLOJBAJ-UHFFFAOYSA-N
MW446.22 g/mol
LogP4.01
Rot. Bonds7

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 55393532) has the molecular formula C18H15BrF3NO4 and a molecular weight of 446.22 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID55393532
Molecular FormulaC18H15BrF3NO4
Molecular Weight446.22 g/mol
Exact Mass445.01
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C18H15BrF3NO4/c1-23(9-11-2-5-13(6-3-11)27-18(21)22)16(24)10-26-17(25)14-7-4-12(20)8-15(14)19/h2-8,18H,9-10H2,1H3
InChIKeyOFPVDZZKLOJBAJ-UHFFFAOYSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837530
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
2-(2-bromophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112777999
2-(2-chloro-4-fluorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55313801
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30558543
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
CID 55704470
[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
CID 55973507

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 55393532) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is OFPVDZZKLOJBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO4/c1-23(9-11-2-5-13(6-3-11)27-18(21)22)16(24)10-26-17(25)14-7-4-12(20)8-15(14)19/h2-8,18H,9-10H2,1H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 446.22 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 55393532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).