N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline

C15H11F4IN2 — CID 139203663

IUPACN,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline
SMILESCN(C)c1ccc(/C=N/c2c(F)c(F)c(I)c(F)c2F)cc1
InChIInChI=1S/C15H11F4IN2/c1-22(2)9-5-3-8(4-6-9)7-21-15-12(18)10(16)14(20)11(17)13(15)19/h3-7H,1-2H3/b21-7+
InChIKeyXCCOQEPXLUZOAG-QPSGOUHRSA-N
MW422.16 g/mol
LogP4.66
Rot. Bonds3

About N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline

N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline (PubChem CID 139203663) has the molecular formula C15H11F4IN2 and a molecular weight of 422.16 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline
PubChem CID139203663
Molecular FormulaC15H11F4IN2
Molecular Weight422.16 g/mol
Exact Mass421.99
IUPAC NameN,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline
SMILESCN(C)c1ccc(/C=N/c2c(F)c(F)c(I)c(F)c2F)cc1
InChIInChI=1S/C15H11F4IN2/c1-22(2)9-5-3-8(4-6-9)7-21-15-12(18)10(16)14(20)11(17)13(15)19/h3-7H,1-2H3/b21-7+
InChIKeyXCCOQEPXLUZOAG-QPSGOUHRSA-N
XLogP4.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline (CID 139203663) is N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline is CN(C)c1ccc(/C=N/c2c(F)c(F)c(I)c(F)c2F)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline?
The InChIKey is XCCOQEPXLUZOAG-QPSGOUHRSA-N. The full InChI is InChI=1S/C15H11F4IN2/c1-22(2)9-5-3-8(4-6-9)7-21-15-12(18)10(16)14(20)11(17)13(15)19/h3-7H,1-2H3/b21-7+.
What are the key properties of N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline?
N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline has a molecular weight of 422.16 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2,3,5,6-tetrafluoro-4-iodophenyl)iminomethyl]aniline is sourced from PubChem (CID 139203663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).