4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile

C17H12FN3 — CID 43669035

IUPAC4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3ccccc23)cc1F
InChIInChI=1S/C17H12FN3/c1-11-6-7-13(8-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21)
InChIKeyJEHXRWGXZOFHLS-UHFFFAOYSA-N
MW277.30 g/mol
LogP4.30
Rot. Bonds2

About 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile

4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile (PubChem CID 43669035) has the molecular formula C17H12FN3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
PubChem CID43669035
Molecular FormulaC17H12FN3
Molecular Weight277.30 g/mol
Exact Mass277.10
IUPAC Name4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3ccccc23)cc1F
InChIInChI=1S/C17H12FN3/c1-11-6-7-13(8-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21)
InChIKeyJEHXRWGXZOFHLS-UHFFFAOYSA-N
XLogP4.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile (CID 43669035) is 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3ccccc23)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile?
The InChIKey is JEHXRWGXZOFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3/c1-11-6-7-13(8-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21).
What are the key properties of 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile?
4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile has a molecular weight of 277.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 43669035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).