5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile

C18H12ClF2N3O — CID 112840617

IUPAC5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCOc1ccc(CNc2c(C#N)cnc3c(F)ccc(Cl)c23)cc1F
InChIInChI=1S/C18H12ClF2N3O/c1-25-15-5-2-10(6-14(15)21)8-23-17-11(7-22)9-24-18-13(20)4-3-12(19)16(17)18/h2-6,9H,8H2,1H3,(H,23,24)
InChIKeyBQOOWPPMWIJHHP-UHFFFAOYSA-N
MW359.76 g/mol
LogP4.66
Rot. Bonds4

About 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile

5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 112840617) has the molecular formula C18H12ClF2N3O and a molecular weight of 359.76 g/mol. Its IUPAC name is 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
PubChem CID112840617
Molecular FormulaC18H12ClF2N3O
Molecular Weight359.76 g/mol
Exact Mass359.06
IUPAC Name5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCOc1ccc(CNc2c(C#N)cnc3c(F)ccc(Cl)c23)cc1F
InChIInChI=1S/C18H12ClF2N3O/c1-25-15-5-2-10(6-14(15)21)8-23-17-11(7-22)9-24-18-13(20)4-3-12(19)16(17)18/h2-6,9H,8H2,1H3,(H,23,24)
InChIKeyBQOOWPPMWIJHHP-UHFFFAOYSA-N
XLogP4.66
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-8-methoxy-4-(methylamino)quinoline-3-carbonitrile
CID 62188675
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 65482959
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
4-[(4-ethylphenyl)methylamino]-8-methoxyquinoline-3-carbonitrile
CID 167702626
5,8-dichloro-4-(propylamino)quinoline-3-carbonitrile
CID 55045002
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69316825
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile (CID 112840617) is 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile is COc1ccc(CNc2c(C#N)cnc3c(F)ccc(Cl)c23)cc1F.
What is the InChIKey of 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is BQOOWPPMWIJHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O/c1-25-15-5-2-10(6-14(15)21)8-23-17-11(7-22)9-24-18-13(20)4-3-12(19)16(17)18/h2-6,9H,8H2,1H3,(H,23,24).
What are the key properties of 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 359.76 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-4-[(3-fluoro-4-methoxyphenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 112840617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).