6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline

C16H18F2N2S — CID 133494940

IUPAC6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline
SMILESCSC1CCCCN(c2ccnc3c(F)cc(F)cc23)C1
InChIInChI=1S/C16H18F2N2S/c1-21-12-4-2-3-7-20(10-12)15-5-6-19-16-13(15)8-11(17)9-14(16)18/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyYGFJSDQCOQBXHG-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.23
Rot. Bonds2

About 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline

6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline (PubChem CID 133494940) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline.

Molecular Properties

Compound Name6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline
PubChem CID133494940
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline
SMILESCSC1CCCCN(c2ccnc3c(F)cc(F)cc23)C1
InChIInChI=1S/C16H18F2N2S/c1-21-12-4-2-3-7-20(10-12)15-5-6-19-16-13(15)8-11(17)9-14(16)18/h5-6,8-9,12H,2-4,7,10H2,1H3
InChIKeyYGFJSDQCOQBXHG-UHFFFAOYSA-N
XLogP4.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Aminoquinoline
CID 68476
Quinoline, 6-fluoro-
CID 196975
Diethyl[4-(4-quinolylamino)pentyl]amine
CID 474865
8-Fluoroquinoline
CID 67856
7-Fluoroquinoline
CID 160459
3-Fluoroquinoline
CID 96405
5-Fluoroquinoline
CID 115243
4-Fluoroquinoline
CID 196974
Quinoline, 6,8-Difluoro-
CID 282970
Quinoline, 5,6,8-trifluoro-
CID 3014355
8-Fluoroquinolin-4-amine
CID 15790504
Fluoroquine
CID 95480

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline?
The IUPAC name of 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline (CID 133494940) is 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline.
What is the SMILES notation for 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline?
The canonical SMILES for 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline is CSC1CCCCN(c2ccnc3c(F)cc(F)cc23)C1.
What is the InChIKey of 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline?
The InChIKey is YGFJSDQCOQBXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c1-21-12-4-2-3-7-20(10-12)15-5-6-19-16-13(15)8-11(17)9-14(16)18/h5-6,8-9,12H,2-4,7,10H2,1H3.
What are the key properties of 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline?
6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline has a molecular weight of 308.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline is sourced from PubChem (CID 133494940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).