1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C19H19Cl2F3N2 — CID 4522489

IUPAC1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H19Cl2F3N2/c20-16-7-2-6-15(17(16)21)18(26-10-3-8-25-9-11-26)13-4-1-5-14(12-13)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2
InChIKeyGKJMFFRNIIURNH-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.40
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 4522489) has the molecular formula C19H19Cl2F3N2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID4522489
Molecular FormulaC19H19Cl2F3N2
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Name1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H19Cl2F3N2/c20-16-7-2-6-15(17(16)21)18(26-10-3-8-25-9-11-26)13-4-1-5-14(12-13)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2
InChIKeyGKJMFFRNIIURNH-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-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
CID 3695417
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(2,3-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4305876
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 4522489) is 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cccc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is GKJMFFRNIIURNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2/c20-16-7-2-6-15(17(16)21)18(26-10-3-8-25-9-11-26)13-4-1-5-14(12-13)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2.
What are the key properties of 1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2,3-dichlorophenyl)-[3-(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-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 4522489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).