4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H14FN3O2 — CID 5328846

IUPAC4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(F)cc3)c2cc1OC
InChIInChI=1S/C18H14FN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-12(19)4-6-13/h3-8,10H,1-2H3,(H,21,22)
InChIKeyPICBGXSASXFIAL-UHFFFAOYSA-N
MW323.33 g/mol
LogP4.01
Rot. Bonds4

About 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328846) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328846
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(F)cc3)c2cc1OC
InChIInChI=1S/C18H14FN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-12(19)4-6-13/h3-8,10H,1-2H3,(H,21,22)
InChIKeyPICBGXSASXFIAL-UHFFFAOYSA-N
XLogP4.01
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 50768736
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(4-acetylanilino)-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 91320455
6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328846) is 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(F)cc3)c2cc1OC.
What is the InChIKey of 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is PICBGXSASXFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-12(19)4-6-13/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 323.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).