N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C21H21ClFN5 — CID 1379574

IUPACN-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1cccc(Cl)c1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H21ClFN5/c22-18-7-4-8-19(23)17(18)9-24-25-20(16-5-2-1-3-6-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2
InChIKeySBVDCUXIPJFADN-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.11
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 1379574) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID1379574
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1cccc(Cl)c1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H21ClFN5/c22-18-7-4-8-19(23)17(18)9-24-25-20(16-5-2-1-3-6-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2
InChIKeySBVDCUXIPJFADN-UHFFFAOYSA-N
XLogP3.11
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 1379574) is N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is Fc1cccc(Cl)c1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is SBVDCUXIPJFADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c22-18-7-4-8-19(23)17(18)9-24-25-20(16-5-2-1-3-6-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 397.89 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 1379574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).