1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane

C19H18Cl3F3N2 — CID 3765362

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H18Cl3F3N2/c20-13-3-4-14(17(22)11-13)18(27-8-1-6-26-7-9-27)15-10-12(19(23,24)25)2-5-16(15)21/h2-5,10-11,18,26H,1,6-9H2
InChIKeyUEGJPPQWOOBIIA-UHFFFAOYSA-N
MW437.72 g/mol
LogP6.05
Rot. Bonds3

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane (PubChem CID 3765362) has the molecular formula C19H18Cl3F3N2 and a molecular weight of 437.72 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
PubChem CID3765362
Molecular FormulaC19H18Cl3F3N2
Molecular Weight437.72 g/mol
Exact Mass436.05
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H18Cl3F3N2/c20-13-3-4-14(17(22)11-13)18(27-8-1-6-26-7-9-27)15-10-12(19(23,24)25)2-5-16(15)21/h2-5,10-11,18,26H,1,6-9H2
InChIKeyUEGJPPQWOOBIIA-UHFFFAOYSA-N
XLogP6.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3251232
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane (CID 3765362) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane is FC(F)(F)c1ccc(Cl)c(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The InChIKey is UEGJPPQWOOBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3F3N2/c20-13-3-4-14(17(22)11-13)18(27-8-1-6-26-7-9-27)15-10-12(19(23,24)25)2-5-16(15)21/h2-5,10-11,18,26H,1,6-9H2.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane has a molecular weight of 437.72 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3765362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).