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

C19H19Cl2F3N2 — CID 3297295

IUPAC1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H19Cl2F3N2/c20-15-5-6-16(17(21)12-15)18(26-9-2-7-25-8-10-26)13-3-1-4-14(11-13)19(22,23)24/h1,3-6,11-12,18,25H,2,7-10H2
InChIKeyBPGMWERWHQOAIL-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.40
Rot. Bonds3

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

1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3297295) has the molecular formula C19H19Cl2F3N2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3297295
Molecular FormulaC19H19Cl2F3N2
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Name1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H19Cl2F3N2/c20-15-5-6-16(17(21)12-15)18(26-9-2-7-25-8-10-26)13-3-1-4-14(11-13)19(22,23)24/h1,3-6,11-12,18,25H,2,7-10H2
InChIKeyBPGMWERWHQOAIL-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-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
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-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
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-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3297295) is 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is BPGMWERWHQOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2/c20-15-5-6-16(17(21)12-15)18(26-9-2-7-25-8-10-26)13-3-1-4-14(11-13)19(22,23)24/h1,3-6,11-12,18,25H,2,7-10H2.
What are the key properties of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2,4-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-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3297295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).