3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile

C17H16FN3 — CID 79079890

IUPAC3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCCc2cccnc21
InChIInChI=1S/C17H16FN3/c1-11-14(18)8-12(10-19)9-16(11)21-15-6-2-4-13-5-3-7-20-17(13)15/h3,5,7-9,15,21H,2,4,6H2,1H3
InChIKeyFOQPUWMPPRZUQG-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.89
Rot. Bonds2

About 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile

3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile (PubChem CID 79079890) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile
PubChem CID79079890
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCCc2cccnc21
InChIInChI=1S/C17H16FN3/c1-11-14(18)8-12(10-19)9-16(11)21-15-6-2-4-13-5-3-7-20-17(13)15/h3,5,7-9,15,21H,2,4,6H2,1H3
InChIKeyFOQPUWMPPRZUQG-UHFFFAOYSA-N
XLogP3.89
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile (CID 79079890) is 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile is Cc1c(F)cc(C#N)cc1NC1CCCc2cccnc21.
What is the InChIKey of 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile?
The InChIKey is FOQPUWMPPRZUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-11-14(18)8-12(10-19)9-16(11)21-15-6-2-4-13-5-3-7-20-17(13)15/h3,5,7-9,15,21H,2,4,6H2,1H3.
What are the key properties of 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile?
3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)benzonitrile is sourced from PubChem (CID 79079890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).