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

C14H18BrF3N2 — CID 80667654

IUPAC1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2
InChIKeyJEKLWMALFURUFY-UHFFFAOYSA-N
MW351.21 g/mol
LogP3.61
Rot. Bonds3

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

1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane (PubChem CID 80667654) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
PubChem CID80667654
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESFC(F)(F)c1ccccc1N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2
InChIKeyJEKLWMALFURUFY-UHFFFAOYSA-N
XLogP3.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107213915
7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66633428
4-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-methylquinoline
CID 80670661
1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 70202671
1-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzimidazole
CID 46225320
1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
CID 80676654
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-(2-bromoethyl)-4-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790576
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 122688805

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane (CID 80667654) is 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane is FC(F)(F)c1ccccc1N1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
The InChIKey is JEKLWMALFURUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c15-6-9-19-7-3-8-20(11-10-19)13-5-2-1-4-12(13)14(16,17)18/h1-2,4-5H,3,6-11H2.
What are the key properties of 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane?
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane has a molecular weight of 351.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 80667654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).