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

C24H23ClF2N2 — CID 20857117

IUPAC1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESFc1cccc(C2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)c1
InChIInChI=1S/C24H23ClF2N2/c25-22-11-3-1-7-19(22)16-28-13-6-14-29(17-20-8-2-4-12-23(20)27)24(28)18-9-5-10-21(26)15-18/h1-5,7-12,15,24H,6,13-14,16-17H2
InChIKeyWHNYHNKOBWFCDQ-UHFFFAOYSA-N
MW412.91 g/mol
LogP6.02
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane (PubChem CID 20857117) has the molecular formula C24H23ClF2N2 and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
PubChem CID20857117
Molecular FormulaC24H23ClF2N2
Molecular Weight412.91 g/mol
Exact Mass412.15
IUPAC Name1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
SMILESFc1cccc(C2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)c1
InChIInChI=1S/C24H23ClF2N2/c25-22-11-3-1-7-19(22)16-28-13-6-14-29(17-20-8-2-4-12-23(20)27)24(28)18-9-5-10-21(26)15-18/h1-5,7-12,15,24H,6,13-14,16-17H2
InChIKeyWHNYHNKOBWFCDQ-UHFFFAOYSA-N
XLogP6.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-Chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 742594
1-Benzyl-4-[(2-chlorophenyl)methyl]piperazine
CID 764825
2-(2-Chloro-6-fluorobenzyl)-6-(2-fluorobenzyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 7245511
1,3-Dibenzyl-2-(2-fluorophenyl)-1,3-diazinane
CID 2294660
1,4-Bis-(2-chlorobenzyl) piperazine
CID 17267323
1,1'-(o-Chlorobenzylidene)dipiperidine
CID 99263
1-[[(3S,4S)-1-benzyl-4-(2-chlorophenyl)pyrrolidin-3-yl]methyl]-4-phenyl-piperidine
CID 489828
Cambridge id 5429188
CID 783350
2-Benzyl-6-[(2-chloro-4-fluorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 16022930
2-(2-Chlorobenzyl)-6-(4-fluorobenzyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 20921460
1-[(2-Chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]hexahydropyrimidine
CID 76320776
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629706

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane (CID 20857117) is 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane is Fc1cccc(C2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
The InChIKey is WHNYHNKOBWFCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2/c25-22-11-3-1-7-19(22)16-28-13-6-14-29(17-20-8-2-4-12-23(20)27)24(28)18-9-5-10-21(26)15-18/h1-5,7-12,15,24H,6,13-14,16-17H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane?
1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane has a molecular weight of 412.91 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 20857117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).