[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate

C18H16F3NO3 — CID 87451696

IUPAC[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(23)24-11-13-2-4-14(5-3-13)18(22-25-9-8-19)15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3/b22-18-
InChIKeyRKRACWBDVUVNTB-PYCFMQQDSA-N
MW351.32 g/mol
LogP3.77
Rot. Bonds7

About [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate

[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate (PubChem CID 87451696) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate
PubChem CID87451696
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(23)24-11-13-2-4-14(5-3-13)18(22-25-9-8-19)15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3/b22-18-
InChIKeyRKRACWBDVUVNTB-PYCFMQQDSA-N
XLogP3.77
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate?
The IUPAC name of [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate (CID 87451696) is [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate is CC(=O)OCc1ccc(/C(=N/OCCF)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate?
The InChIKey is RKRACWBDVUVNTB-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(23)24-11-13-2-4-14(5-3-13)18(22-25-9-8-19)15-6-7-16(20)17(21)10-15/h2-7,10H,8-9,11H2,1H3/b22-18-.
What are the key properties of [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate?
[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate has a molecular weight of 351.32 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate is sourced from PubChem (CID 87451696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).