2-(4,4-difluoroazepan-1-yl)-3-methylquinoline

C16H18F2N2 — CID 170369363

IUPAC2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
SMILESCc1cc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H18F2N2/c1-12-11-13-5-2-3-6-14(13)19-15(12)20-9-4-7-16(17,18)8-10-20/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyNPNUBQZCZIQBLR-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.17
Rot. Bonds1

About 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline

2-(4,4-difluoroazepan-1-yl)-3-methylquinoline (PubChem CID 170369363) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
PubChem CID170369363
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
SMILESCc1cc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H18F2N2/c1-12-11-13-5-2-3-6-14(13)19-15(12)20-9-4-7-16(17,18)8-10-20/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyNPNUBQZCZIQBLR-UHFFFAOYSA-N
XLogP4.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline (CID 170369363) is 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline is Cc1cc2ccccc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline?
The InChIKey is NPNUBQZCZIQBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-12-11-13-5-2-3-6-14(13)19-15(12)20-9-4-7-16(17,18)8-10-20/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline?
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline has a molecular weight of 276.33 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-3-methylquinoline is sourced from PubChem (CID 170369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).