[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C18H14Cl2F3NO4 — CID 55391580

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2F3NO4/c1-24(8-10-2-4-11(5-3-10)28-18(22)23)16(25)9-27-17(26)12-6-15(21)14(20)7-13(12)19/h2-7,18H,8-9H2,1H3
InChIKeyIWRDNAPZZFBGTK-UHFFFAOYSA-N
MW436.21 g/mol
LogP4.55
Rot. Bonds7

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 55391580) has the molecular formula C18H14Cl2F3NO4 and a molecular weight of 436.21 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID55391580
Molecular FormulaC18H14Cl2F3NO4
Molecular Weight436.21 g/mol
Exact Mass435.03
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2F3NO4/c1-24(8-10-2-4-11(5-3-10)28-18(22)23)16(25)9-27-17(26)12-6-15(21)14(20)7-13(12)19/h2-7,18H,8-9H2,1H3
InChIKeyIWRDNAPZZFBGTK-UHFFFAOYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
[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-(3,5-dichlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112778072
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
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-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
2-(2-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78762115
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
CID 78762062

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 55391580) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is IWRDNAPZZFBGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO4/c1-24(8-10-2-4-11(5-3-10)28-18(22)23)16(25)9-27-17(26)12-6-15(21)14(20)7-13(12)19/h2-7,18H,8-9H2,1H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 436.21 g/mol, XLogP of 4.55, 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 55391580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).