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

C20H22ClF3N2 — CID 3575085

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)cc1
InChIInChI=1S/C20H22ClF3N2/c1-14-3-5-15(6-4-14)19(26-11-2-9-25-10-12-26)17-13-16(20(22,23)24)7-8-18(17)21/h3-8,13,19,25H,2,9-12H2,1H3
InChIKeyHLBJGWOSYUWXJR-UHFFFAOYSA-N
MW382.86 g/mol
LogP5.05
Rot. Bonds3

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3575085) has the molecular formula C20H22ClF3N2 and a molecular weight of 382.86 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
PubChem CID3575085
Molecular FormulaC20H22ClF3N2
Molecular Weight382.86 g/mol
Exact Mass382.14
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)cc1
InChIInChI=1S/C20H22ClF3N2/c1-14-3-5-15(6-4-14)19(26-11-2-9-25-10-12-26)17-13-16(20(22,23)24)7-8-18(17)21/h3-8,13,19,25H,2,9-12H2,1H3
InChIKeyHLBJGWOSYUWXJR-UHFFFAOYSA-N
XLogP5.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(2,5-dichlorophenyl)-(4-methylphenyl)methyl]piperazine
CID 4738696
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 4013561
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperazine
CID 3973688
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane (CID 3575085) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane is Cc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)cc1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is HLBJGWOSYUWXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2/c1-14-3-5-15(6-4-14)19(26-11-2-9-25-10-12-26)17-13-16(20(22,23)24)7-8-18(17)21/h3-8,13,19,25H,2,9-12H2,1H3.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 382.86 g/mol, XLogP of 5.05, 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]-(4-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3575085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).