4-[(4-bromothiophen-2-yl)methyl]azepane

C11H16BrNS — CID 83262138

IUPAC4-[(4-bromothiophen-2-yl)methyl]azepane
SMILESBrc1csc(CC2CCCNCC2)c1
InChIInChI=1S/C11H16BrNS/c12-10-7-11(14-8-10)6-9-2-1-4-13-5-3-9/h7-9,13H,1-6H2
InChIKeyFCLAYWWXPQESEX-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.44
Rot. Bonds2

About 4-[(4-bromothiophen-2-yl)methyl]azepane

4-[(4-bromothiophen-2-yl)methyl]azepane (PubChem CID 83262138) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl]azepane
PubChem CID83262138
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name4-[(4-bromothiophen-2-yl)methyl]azepane
SMILESBrc1csc(CC2CCCNCC2)c1
InChIInChI=1S/C11H16BrNS/c12-10-7-11(14-8-10)6-9-2-1-4-13-5-3-9/h7-9,13H,1-6H2
InChIKeyFCLAYWWXPQESEX-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
CID 116564275
N-[(4-bromothiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624142
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine
CID 115210042
(3S)-3-[(4-bromothiophen-2-yl)methoxy]piperidine
CID 66247972
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119731612
4-[(5-bromothiophen-2-yl)methyl]piperidine
CID 82049677
4-bromo-2-(cyclohexylmethoxymethyl)thiophene
CID 55219959
3-(4-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464662
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-piperidin-4-ylpropanamide
CID 62210566
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
1-(4-bromothiophen-2-yl)-2-piperidin-4-ylethanamine
CID 116936486
4-bromo-N-methyl-N-(piperidin-4-ylmethyl)thiophen-2-amine
CID 115209892

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]azepane?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl]azepane (CID 83262138) is 4-[(4-bromothiophen-2-yl)methyl]azepane.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl]azepane?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl]azepane is Brc1csc(CC2CCCNCC2)c1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl]azepane?
The InChIKey is FCLAYWWXPQESEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c12-10-7-11(14-8-10)6-9-2-1-4-13-5-3-9/h7-9,13H,1-6H2.
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl]azepane?
4-[(4-bromothiophen-2-yl)methyl]azepane has a molecular weight of 274.23 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl]azepane is sourced from PubChem (CID 83262138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).