1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane

C11H15F3N2S — CID 120834267

IUPAC1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCNCC2)s1
InChIInChI=1S/C11H15F3N2S/c12-11(13,14)10-3-2-9(17-10)8-16-6-1-4-15-5-7-16/h2-3,15H,1,4-8H2
InChIKeyPGIHTDMAKLQBAD-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.56
Rot. Bonds2

About 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane

1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane (PubChem CID 120834267) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane
PubChem CID120834267
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(CN2CCCNCC2)s1
InChIInChI=1S/C11H15F3N2S/c12-11(13,14)10-3-2-9(17-10)8-16-6-1-4-15-5-7-16/h2-3,15H,1,4-8H2
InChIKeyPGIHTDMAKLQBAD-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Thien-2-ylmethyl)piperazine
CID 566208
(5-((Dimethylamino)methyl)thiophen-2-yl)methanamine
CID 20098884
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216
4-(2,2-difluoroethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 75437659
N-(2-thienylmethyl)ethylenediamine
CID 12595198
1-[[5-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)-2-thienyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 503772
1-(2-Thienylmethyl)-1,4-diazepane dihydrochloride
CID 47000649
2-Pyrrolidinemethanamine, 4-fluoro-1-(2-thienylmethyl)-, (2S,4S)-
CID 119030850
1-Methyl-4-(2-thienylmethyl)-1,4-diazepane
CID 764063
1-Methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 782468
N,N-Dimethyl-N'-thiophen-2-ylmethyl-propane-1,3-diamine
CID 2060372

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane (CID 120834267) is 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(CN2CCCNCC2)s1.
What is the InChIKey of 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane?
The InChIKey is PGIHTDMAKLQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c12-11(13,14)10-3-2-9(17-10)8-16-6-1-4-15-5-7-16/h2-3,15H,1,4-8H2.
What are the key properties of 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane?
1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane has a molecular weight of 264.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 120834267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).