1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane

C11H15F3N2S — CID 115101702

IUPAC1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2C(F)(F)F)s1
InChIInChI=1S/C11H15F3N2S/c1-8-3-4-10(17-8)16-6-2-5-15-7-9(16)11(12,13)14/h3-4,9,15H,2,5-7H2,1H3
InChIKeyNSZLATTZJHKIBQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.79
Rot. Bonds1

About 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane

1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101702) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101702
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2C(F)(F)F)s1
InChIInChI=1S/C11H15F3N2S/c1-8-3-4-10(17-8)16-6-2-5-15-7-9(16)11(12,13)14/h3-4,9,15H,2,5-7H2,1H3
InChIKeyNSZLATTZJHKIBQ-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Methyl-5-(trifluoromethyl)thiophen-2-amine
CID 86718388
1-[5-(Trifluoromethyl)thiophen-2-yl]piperazine
CID 145646271
5-[(3-Amino-1,1,1-trifluoropropan-2-yl)amino]thiophene-2-carbonitrile
CID 178763364
5-methyl-N-(2-pyrrolidin-1-ylethyl)thiophen-2-amine
CID 134884378
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)piperazine
CID 115101317
4-(5-Methylthiophen-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101439
1-(5-Methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101569
1-(Thiophen-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101752
1-[[5-(Trifluoromethyl)thiophen-2-yl]methyl]-1,4-diazepane
CID 120834267
N-ethyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine
CID 120844810
N-methyl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]azepan-4-amine
CID 120845456
1-[5-(Difluoromethyl)thiophen-2-yl]piperazine
CID 129532461

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101702) is 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane is Cc1ccc(N2CCCNCC2C(F)(F)F)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is NSZLATTZJHKIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2S/c1-8-3-4-10(17-8)16-6-2-5-15-7-9(16)11(12,13)14/h3-4,9,15H,2,5-7H2,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 264.32 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).