4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane

C11H15BrFNS — CID 103984048

IUPAC4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane
SMILESFC1(Cc2ccc(Br)s2)CCCNCC1
InChIInChI=1S/C11H15BrFNS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3,14H,1,4-8H2
InChIKeyIHMFYBXNPNSJGU-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.53
Rot. Bonds2

About 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane

4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane (PubChem CID 103984048) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane
PubChem CID103984048
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane
SMILESFC1(Cc2ccc(Br)s2)CCCNCC1
InChIInChI=1S/C11H15BrFNS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3,14H,1,4-8H2
InChIKeyIHMFYBXNPNSJGU-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane (CID 103984048) is 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane is FC1(Cc2ccc(Br)s2)CCCNCC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane?
The InChIKey is IHMFYBXNPNSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c12-10-3-2-9(15-10)8-11(13)4-1-6-14-7-5-11/h2-3,14H,1,4-8H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane?
4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane has a molecular weight of 292.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103984048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).