N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide

C24H19ClF2N2 — CID 123707332

IUPACN-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide
SMILES[H]/N=C/N=c1\cc(-c2cc(F)cc(C)c2-c2cc(Cl)c(C=C)cc2F)cccc1C
InChIInChI=1S/C24H19ClF2N2/c1-4-16-9-22(27)20(12-21(16)25)24-15(3)8-18(26)11-19(24)17-7-5-6-14(2)23(10-17)29-13-28/h4-13,28H,1H2,2-3H3/b28-13+,29-23+
InChIKeyKRINSCSMIBQXCA-KGTOBTQHSA-N
MW408.88 g/mol
LogP6.72
Rot. Bonds4

About N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide

N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide (PubChem CID 123707332) has the molecular formula C24H19ClF2N2 and a molecular weight of 408.88 g/mol. Its IUPAC name is N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide
PubChem CID123707332
Molecular FormulaC24H19ClF2N2
Molecular Weight408.88 g/mol
Exact Mass408.12
IUPAC NameN-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide
SMILES[H]/N=C/N=c1\cc(-c2cc(F)cc(C)c2-c2cc(Cl)c(C=C)cc2F)cccc1C
InChIInChI=1S/C24H19ClF2N2/c1-4-16-9-22(27)20(12-21(16)25)24-15(3)8-18(26)11-19(24)17-7-5-6-14(2)23(10-17)29-13-28/h4-13,28H,1H2,2-3H3/b28-13+,29-23+
InChIKeyKRINSCSMIBQXCA-KGTOBTQHSA-N
XLogP6.72
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide?
The IUPAC name of N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide (CID 123707332) is N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide.
What is the SMILES notation for N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide?
The canonical SMILES for N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide is [H]/N=C/N=c1\cc(-c2cc(F)cc(C)c2-c2cc(Cl)c(C=C)cc2F)cccc1C.
What is the InChIKey of N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide?
The InChIKey is KRINSCSMIBQXCA-KGTOBTQHSA-N. The full InChI is InChI=1S/C24H19ClF2N2/c1-4-16-9-22(27)20(12-21(16)25)24-15(3)8-18(26)11-19(24)17-7-5-6-14(2)23(10-17)29-13-28/h4-13,28H,1H2,2-3H3/b28-13+,29-23+.
What are the key properties of N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide?
N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide has a molecular weight of 408.88 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-chloro-4-ethenyl-2-fluorophenyl)-5-fluoro-3-methylphenyl]-2-methylcyclohepta-2,4,6-trien-1-ylidene]methanimidamide is sourced from PubChem (CID 123707332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).