1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C20H23F3N2O — CID 3776239

IUPAC1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H23F3N2O/c1-26-18-8-3-6-16(14-18)19(25-11-4-9-24-10-12-25)15-5-2-7-17(13-15)20(21,22)23/h2-3,5-8,13-14,19,24H,4,9-12H2,1H3
InChIKeyAEIFQBMYZAHSRA-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.10
Rot. Bonds4

About 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3776239) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3776239
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H23F3N2O/c1-26-18-8-3-6-16(14-18)19(25-11-4-9-24-10-12-25)15-5-2-7-17(13-15)20(21,22)23/h2-3,5-8,13-14,19,24H,4,9-12H2,1H3
InChIKeyAEIFQBMYZAHSRA-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 4669112
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3776239) is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is AEIFQBMYZAHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-26-18-8-3-6-16(14-18)19(25-11-4-9-24-10-12-25)15-5-2-7-17(13-15)20(21,22)23/h2-3,5-8,13-14,19,24H,4,9-12H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 364.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).