1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane

C14H17F3N2O2 — CID 103372030

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-18-3-4-19(8-11)7-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11,18H,3-4,6-9H2
InChIKeyWUSKAFDKRSQAFC-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.00
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane

1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372030) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372030
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-18-3-4-19(8-11)7-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11,18H,3-4,6-9H2
InChIKeyWUSKAFDKRSQAFC-UHFFFAOYSA-N
XLogP2.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[3-(trifluoromethyl)phenyl]piperazine
CID 69265323
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-piperidin-4-ylethanol;dihydrochloride
CID 154920822
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 41090754
1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
CID 57288716
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 82303720

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372030) is 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is WUSKAFDKRSQAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-18-3-4-19(8-11)7-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11,18H,3-4,6-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 302.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).