6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile

C13H12FN3O — CID 133381697

IUPAC6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCCO)c(C#N)cnc12
InChIInChI=1S/C13H12FN3O/c1-8-4-10(14)5-11-12(8)17-7-9(6-15)13(11)16-2-3-18/h4-5,7,18H,2-3H2,1H3,(H,16,17)
InChIKeyTYRYBNUNTXAOIR-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.96
Rot. Bonds3

About 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile

6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile (PubChem CID 133381697) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
PubChem CID133381697
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCCO)c(C#N)cnc12
InChIInChI=1S/C13H12FN3O/c1-8-4-10(14)5-11-12(8)17-7-9(6-15)13(11)16-2-3-18/h4-5,7,18H,2-3H2,1H3,(H,16,17)
InChIKeyTYRYBNUNTXAOIR-UHFFFAOYSA-N
XLogP1.96
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile (CID 133381697) is 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile is Cc1cc(F)cc2c(NCCO)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile?
The InChIKey is TYRYBNUNTXAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-8-4-10(14)5-11-12(8)17-7-9(6-15)13(11)16-2-3-18/h4-5,7,18H,2-3H2,1H3,(H,16,17).
What are the key properties of 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile?
6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 133381697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).