4-fluoro-4-(5-methylthiophen-2-yl)azepane

C11H16FNS — CID 103983843

IUPAC4-fluoro-4-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc(C2(F)CCCNCC2)s1
InChIInChI=1S/C11H16FNS/c1-9-3-4-10(14-9)11(12)5-2-7-13-8-6-11/h3-4,13H,2,5-8H2,1H3
InChIKeyDQESVRSFYMIJGP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.99
Rot. Bonds1

About 4-fluoro-4-(5-methylthiophen-2-yl)azepane

4-fluoro-4-(5-methylthiophen-2-yl)azepane (PubChem CID 103983843) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-fluoro-4-(5-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(5-methylthiophen-2-yl)azepane
PubChem CID103983843
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name4-fluoro-4-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc(C2(F)CCCNCC2)s1
InChIInChI=1S/C11H16FNS/c1-9-3-4-10(14-9)11(12)5-2-7-13-8-6-11/h3-4,13H,2,5-8H2,1H3
InChIKeyDQESVRSFYMIJGP-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(5-methylthiophen-2-yl)azepane?
The IUPAC name of 4-fluoro-4-(5-methylthiophen-2-yl)azepane (CID 103983843) is 4-fluoro-4-(5-methylthiophen-2-yl)azepane.
What is the SMILES notation for 4-fluoro-4-(5-methylthiophen-2-yl)azepane?
The canonical SMILES for 4-fluoro-4-(5-methylthiophen-2-yl)azepane is Cc1ccc(C2(F)CCCNCC2)s1.
What is the InChIKey of 4-fluoro-4-(5-methylthiophen-2-yl)azepane?
The InChIKey is DQESVRSFYMIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-9-3-4-10(14-9)11(12)5-2-7-13-8-6-11/h3-4,13H,2,5-8H2,1H3.
What are the key properties of 4-fluoro-4-(5-methylthiophen-2-yl)azepane?
4-fluoro-4-(5-methylthiophen-2-yl)azepane has a molecular weight of 213.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(5-methylthiophen-2-yl)azepane is sourced from PubChem (CID 103983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).