3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane

C13H17F3N2S — CID 120845684

IUPAC3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESFC(F)(F)c1ccc(CN2CC3CCCC(C2)N3)s1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)12-5-4-11(19-12)8-18-6-9-2-1-3-10(7-18)17-9/h4-5,9-10,17H,1-3,6-8H2
InChIKeyRFROHXQYJCQAJK-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.09
Rot. Bonds2

About 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane

3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 120845684) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
PubChem CID120845684
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESFC(F)(F)c1ccc(CN2CC3CCCC(C2)N3)s1
InChIInChI=1S/C13H17F3N2S/c14-13(15,16)12-5-4-11(19-12)8-18-6-9-2-1-3-10(7-18)17-9/h4-5,9-10,17H,1-3,6-8H2
InChIKeyRFROHXQYJCQAJK-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazine;hydrochloride
CID 120833623
N-methyl-1-[1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanamine
CID 120835729
3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845696
(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 74237134
3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845762
3-[1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120847238
1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpiperazine
CID 63861880
[5-(trifluoromethyl)thiophen-2-yl]methanamine;hydrochloride
CID 126796868
N-[[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 107557262
3-(2,2-dimethylpropyl)-3,9-diazabicyclo[3.3.1]nonane
CID 131136747
2-[5-(trifluoromethyl)thiophen-2-yl]ethanol
CID 83674797
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carbohydrazide
CID 113336320

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane (CID 120845684) is 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane is FC(F)(F)c1ccc(CN2CC3CCCC(C2)N3)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is RFROHXQYJCQAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c14-13(15,16)12-5-4-11(19-12)8-18-6-9-2-1-3-10(7-18)17-9/h4-5,9-10,17H,1-3,6-8H2.
What are the key properties of 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 290.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 120845684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).