1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H19Cl2F3N2 — CID 4584564

IUPAC1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccc(Cl)cc1Cl)N1CCCNCC1
InChIInChI=1S/C19H19Cl2F3N2/c20-13-6-7-15(17(21)12-13)18(26-10-3-8-25-9-11-26)14-4-1-2-5-16(14)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2
InChIKeyYKLHJUHXEGOGMS-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.40
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 4584564) has the molecular formula C19H19Cl2F3N2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID4584564
Molecular FormulaC19H19Cl2F3N2
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Name1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccc(Cl)cc1Cl)N1CCCNCC1
InChIInChI=1S/C19H19Cl2F3N2/c20-13-6-7-15(17(21)12-13)18(26-10-3-8-25-9-11-26)14-4-1-2-5-16(14)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2
InChIKeyYKLHJUHXEGOGMS-UHFFFAOYSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(2,3-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4305876
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperazine
CID 3541146
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4586883

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 4584564) is 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccccc1C(c1ccc(Cl)cc1Cl)N1CCCNCC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is YKLHJUHXEGOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2/c20-13-6-7-15(17(21)12-13)18(26-10-3-8-25-9-11-26)14-4-1-2-5-16(14)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2.
What are the key properties of 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 403.28 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 4584564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).