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

C10H13F3N2S — CID 115101701

IUPAC1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1cccs1
InChIInChI=1S/C10H13F3N2S/c11-10(12,13)8-7-14-4-2-5-15(8)9-3-1-6-16-9/h1,3,6,8,14H,2,4-5,7H2
InChIKeyXREIHUOFRHMKOJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds1

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

1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101701) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101701
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1cccs1
InChIInChI=1S/C10H13F3N2S/c11-10(12,13)8-7-14-4-2-5-15(8)9-3-1-6-16-9/h1,3,6,8,14H,2,4-5,7H2
InChIKeyXREIHUOFRHMKOJ-UHFFFAOYSA-N
XLogP2.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21950130
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1-Thiophen-2-yl-2-(trifluoromethyl)piperazine
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1-Thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101568
1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101703
N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257628
2-(Thiophen-2-ylamino)ethanethioamide
CID 19996060
1-(2-Thienyl)piperazine hydrochloride
CID 23149811
N'-propan-2-yl-N-thiophen-2-ylethane-1,2-diamine
CID 60058533
1-Thiophen-2-ylpyrrolidin-3-amine
CID 62068388
N'-thiophen-2-ylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane (CID 115101701) is 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is XREIHUOFRHMKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c11-10(12,13)8-7-14-4-2-5-15(8)9-3-1-6-16-9/h1,3,6,8,14H,2,4-5,7H2.
What are the key properties of 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane?
1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 250.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).