1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride

C13H17BrClF3N2 — CID 120834328

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Br)ccc1CN1CCCNCC1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-3-2-10(12(8-11)13(15,16)17)9-19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7,9H2;1H
InChIKeyHRLXETLDEZBHSM-UHFFFAOYSA-N
MW373.64 g/mol
LogP3.68
Rot. Bonds2

About 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride (PubChem CID 120834328) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
PubChem CID120834328
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Br)ccc1CN1CCCNCC1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-3-2-10(12(8-11)13(15,16)17)9-19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7,9H2;1H
InChIKeyHRLXETLDEZBHSM-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842093
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836748
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117442103
N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123646492
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
CID 115741251

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride (CID 120834328) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride is Cl.FC(F)(F)c1cc(Br)ccc1CN1CCCNCC1.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
The InChIKey is HRLXETLDEZBHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2.ClH/c14-11-3-2-10(12(8-11)13(15,16)17)9-19-6-1-4-18-5-7-19;/h2-3,8,18H,1,4-7,9H2;1H.
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride has a molecular weight of 373.64 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120834328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).