4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile

C13H11F2N3 — CID 103587304

IUPAC4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(F)cc(C)c(F)c12
InChIInChI=1S/C13H11F2N3/c1-3-17-12-8(5-16)6-18-13-9(14)4-7(2)11(15)10(12)13/h4,6H,3H2,1-2H3,(H,17,18)
InChIKeyGURBABWSBLASAL-UHFFFAOYSA-N
MW247.25 g/mol
LogP3.12
Rot. Bonds2

About 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile

4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile (PubChem CID 103587304) has the molecular formula C13H11F2N3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile
PubChem CID103587304
Molecular FormulaC13H11F2N3
Molecular Weight247.25 g/mol
Exact Mass247.09
IUPAC Name4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(F)cc(C)c(F)c12
InChIInChI=1S/C13H11F2N3/c1-3-17-12-8(5-16)6-18-13-9(14)4-7(2)11(15)10(12)13/h4,6H,3H2,1-2H3,(H,17,18)
InChIKeyGURBABWSBLASAL-UHFFFAOYSA-N
XLogP3.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile?
The IUPAC name of 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile (CID 103587304) is 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile is CCNc1c(C#N)cnc2c(F)cc(C)c(F)c12.
What is the InChIKey of 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile?
The InChIKey is GURBABWSBLASAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3/c1-3-17-12-8(5-16)6-18-13-9(14)4-7(2)11(15)10(12)13/h4,6H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile?
4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile has a molecular weight of 247.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-5,8-difluoro-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 103587304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).