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

C26H27F3N2O — CID 3736042

IUPAC1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccccc1OCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)23-13-6-4-11-21(23)25(31-17-8-15-30-16-18-31)22-12-5-7-14-24(22)32-19-20-9-2-1-3-10-20/h1-7,9-14,25,30H,8,15-19H2
InChIKeyJRQMPMWHNSIKIC-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.67
Rot. Bonds6

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

1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3736042) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3736042
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1C(c1ccccc1OCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)23-13-6-4-11-21(23)25(31-17-8-15-30-16-18-31)22-12-5-7-14-24(22)32-19-20-9-2-1-3-10-20/h1-7,9-14,25,30H,8,15-19H2
InChIKeyJRQMPMWHNSIKIC-UHFFFAOYSA-N
XLogP5.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3556339
1-[(4-fluorophenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3558640
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
1-[(1R)-3,3,3-trifluoro-1-(2-phenylmethoxyphenyl)propyl]piperazine
CID 171172743
1-[(2,3-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3890926
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
CID 3580285
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-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3736042) is 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccccc1C(c1ccccc1OCc1ccccc1)N1CCCNCC1.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is JRQMPMWHNSIKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c27-26(28,29)23-13-6-4-11-21(23)25(31-17-8-15-30-16-18-31)22-12-5-7-14-24(22)32-19-20-9-2-1-3-10-20/h1-7,9-14,25,30H,8,15-19H2.
What are the key properties of 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 440.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3736042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).