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

C13H16BrF3N2 — CID 120834329

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cc(Br)ccc1CN1CCCNCC1
InChIInChI=1S/C13H16BrF3N2/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
InChIKeyHHFIZSIDXLZKCN-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.26
Rot. Bonds2

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

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 120834329) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID120834329
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1cc(Br)ccc1CN1CCCNCC1
InChIInChI=1S/C13H16BrF3N2/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
InChIKeyHHFIZSIDXLZKCN-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
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-[[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?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 120834329) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1cc(Br)ccc1CN1CCCNCC1.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is HHFIZSIDXLZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/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.
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 337.18 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 120834329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).