2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

C25H25Cl2FN2 — CID 20857087

IUPAC2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H25Cl2FN2/c1-18-6-8-19(9-7-18)16-29-14-3-15-30(17-20-10-12-21(28)13-11-20)25(29)24-22(26)4-2-5-23(24)27/h2,4-13,25H,3,14-17H2,1H3
InChIKeyBSAUBEQBEGNFMV-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.85
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (PubChem CID 20857087) has the molecular formula C25H25Cl2FN2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
PubChem CID20857087
Molecular FormulaC25H25Cl2FN2
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H25Cl2FN2/c1-18-6-8-19(9-7-18)16-29-14-3-15-30(17-20-10-12-21(28)13-11-20)25(29)24-22(26)4-2-5-23(24)27/h2,4-13,25H,3,14-17H2,1H3
InChIKeyBSAUBEQBEGNFMV-UHFFFAOYSA-N
XLogP6.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (CID 20857087) is 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is Cc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is BSAUBEQBEGNFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2/c1-18-6-8-19(9-7-18)16-29-14-3-15-30(17-20-10-12-21(28)13-11-20)25(29)24-22(26)4-2-5-23(24)27/h2,4-13,25H,3,14-17H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 443.39 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 20857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).