1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

C11H15F3N2S — CID 115101752

IUPAC1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1Cc1cccs1
InChIInChI=1S/C11H15F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h1,3,6,10,15H,2,4-5,7-8H2
InChIKeyFCUURUYLJLWWBZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.47
Rot. Bonds2

About 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101752) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101752
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1Cc1cccs1
InChIInChI=1S/C11H15F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h1,3,6,10,15H,2,4-5,7-8H2
InChIKeyFCUURUYLJLWWBZ-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Thienylmethyl)piperazine, monohydrochloride
CID 2760623
1-(Thien-2-ylmethyl)piperazine
CID 566208
(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
2-Thiophen-2-yl-piperazine
CID 2771726
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
2-(Thiophen-2-yl)piperazine dihydrochloride
CID 71779098
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216
2-(4-Methylpiperazin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3261684
(2-Amino-2-(thiophen-2-yl)ethyl)dimethylamine
CID 16228092
(Propan-2-yl)(thiophen-2-ylmethyl)amine
CID 17052885
1-(Thiophen-2-ylmethyl)piperidin-4-amine
CID 17221638

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101752) is 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1Cc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is FCUURUYLJLWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c12-11(13,14)10-7-15-4-2-5-16(10)8-9-3-1-6-17-9/h1,3,6,10,15H,2,4-5,7-8H2.
What are the key properties of 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 264.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).