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

C25H26ClFN2 — CID 20857108

IUPAC2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane
SMILESCc1cccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)c1
InChIInChI=1S/C25H26ClFN2/c1-19-6-4-7-21(16-19)18-29-15-5-14-28(17-20-10-12-22(27)13-11-20)25(29)23-8-2-3-9-24(23)26/h2-4,6-13,16,25H,5,14-15,17-18H2,1H3
InChIKeyMJEMWIXSBBYRPX-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.19
Rot. Bonds5

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

2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane (PubChem CID 20857108) has the molecular formula C25H26ClFN2 and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane
PubChem CID20857108
Molecular FormulaC25H26ClFN2
Molecular Weight408.95 g/mol
Exact Mass408.18
IUPAC Name2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane
SMILESCc1cccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)c1
InChIInChI=1S/C25H26ClFN2/c1-19-6-4-7-21(16-19)18-29-15-5-14-28(17-20-10-12-22(27)13-11-20)25(29)23-8-2-3-9-24(23)26/h2-4,6-13,16,25H,5,14-15,17-18H2,1H3
InChIKeyMJEMWIXSBBYRPX-UHFFFAOYSA-N
XLogP6.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dibenzyl-2-(2-fluorophenyl)-1,3-diazinane
CID 2294660
1,1'-(o-Chlorobenzylidene)dipiperidine
CID 99263
1-[(2-Chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]hexahydropyrimidine
CID 76320776
1,3-Dibenzyl-2-[3-(trifluoromethyl)phenyl]hexahydropyrimidine
CID 76327987
1-[(2-Chloro-4-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
CID 134137585
1-[(2-Chloro-6-fluorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
CID 134149071
1-[(2-Chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 876730
1,3-Bis(4-chlorobenzyl)-2-hexylhexahydropyrimidine
CID 250879
1,3-Dibenzyl-2-(2-chlorophenyl)imidazolidine
CID 1069260
1-Benzyl-4-(2-chloro-6-fluorobenzyl)piperazine
CID 756921
1-(2-Chloro-6-fluorobenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
CID 783743
1,4-Bis[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 2804276

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane (CID 20857108) is 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane is Cc1cccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)c1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is MJEMWIXSBBYRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2/c1-19-6-4-7-21(16-19)18-29-15-5-14-28(17-20-10-12-22(27)13-11-20)25(29)23-8-2-3-9-24(23)26/h2-4,6-13,16,25H,5,14-15,17-18H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane?
2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 408.95 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 20857108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).