1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane

C15H18BrF3N2O2 — CID 112826186

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESFC(F)(F)CN1CCCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C15H18BrF3N2O2/c16-12-7-14-13(22-10-23-14)6-11(12)8-20-2-1-3-21(5-4-20)9-15(17,18)19/h6-7H,1-5,8-10H2
InChIKeyFSIJFEXSLHZWKF-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.25
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 112826186) has the molecular formula C15H18BrF3N2O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID112826186
Molecular FormulaC15H18BrF3N2O2
Molecular Weight395.22 g/mol
Exact Mass394.05
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESFC(F)(F)CN1CCCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C15H18BrF3N2O2/c16-12-7-14-13(22-10-23-14)6-11(12)8-20-2-1-3-21(5-4-20)9-15(17,18)19/h6-7H,1-5,8-10H2
InChIKeyFSIJFEXSLHZWKF-UHFFFAOYSA-N
XLogP3.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 112803331
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 32698855
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82710639
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 131896536
1-[(4-bromo-2-phenoxyphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 170453683
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
1-[(5-bromo-2-methoxy-3-methylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 171919466
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 112826186) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane is FC(F)(F)CN1CCCN(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is FSIJFEXSLHZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O2/c16-12-7-14-13(22-10-23-14)6-11(12)8-20-2-1-3-21(5-4-20)9-15(17,18)19/h6-7H,1-5,8-10H2.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 395.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 112826186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).