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

C10H12ClF3N2S — CID 115101703

IUPAC1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Cl)s1
InChIInChI=1S/C10H12ClF3N2S/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyVWLWLIISQHNWAK-UHFFFAOYSA-N
MW284.73 g/mol
LogP3.13
Rot. Bonds1

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

1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101703) has the molecular formula C10H12ClF3N2S and a molecular weight of 284.73 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101703
Molecular FormulaC10H12ClF3N2S
Molecular Weight284.73 g/mol
Exact Mass284.04
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Cl)s1
InChIInChI=1S/C10H12ClF3N2S/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyVWLWLIISQHNWAK-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)piperazine
CID 115101318
1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101570
1-Thiophen-2-yl-2-(trifluoromethyl)-1,4-diazepane
CID 115101701
5-chloro-N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257639
1-(5-Chlorothiophen-2-yl)piperazine
CID 17912210
(3R)-1-(5-chlorothiophen-2-yl)-3-methylpiperazine
CID 67333182
1-(5-Chlorothiophen-2-yl)-3-methylpiperazine
CID 69379428
N'-(5-chlorothiophen-2-yl)ethane-1,2-diamine
CID 80279561
5-chloro-N-propan-2-ylthiophen-2-amine
CID 83529681
1-(5-Chlorothiophen-2-YL)piperazine hydrochloride
CID 167451866
N'-(5-chlorothiophen-2-yl)propane-1,3-diamine
CID 80279024
1-(5-Chlorothiophen-2-yl)piperidin-4-amine
CID 80279178

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101703) is 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is VWLWLIISQHNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2S/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 284.73 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).