2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile

C18H13ClFN3O — CID 97158817

IUPAC2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N[C@@H](CO)c3ccc(Cl)c(F)c3)ccc2c1
InChIInChI=1S/C18H13ClFN3O/c19-14-4-2-13(8-15(14)20)17(10-24)23-18-6-3-12-7-11(9-21)1-5-16(12)22-18/h1-8,17,24H,10H2,(H,22,23)/t17-/m0/s1
InChIKeyDFCKSTUITKHZCB-KRWDZBQOSA-N
MW341.77 g/mol
LogP4.04
Rot. Bonds4

About 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile

2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile (PubChem CID 97158817) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile
PubChem CID97158817
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC Name2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N[C@@H](CO)c3ccc(Cl)c(F)c3)ccc2c1
InChIInChI=1S/C18H13ClFN3O/c19-14-4-2-13(8-15(14)20)17(10-24)23-18-6-3-12-7-11(9-21)1-5-16(12)22-18/h1-8,17,24H,10H2,(H,22,23)/t17-/m0/s1
InChIKeyDFCKSTUITKHZCB-KRWDZBQOSA-N
XLogP4.04
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]pyridine-2-carbonitrile
CID 86781943
2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]quinoline-6-carbonitrile
CID 133493791
2-chloro-6-[(2-hydroxy-1-phenylethyl)amino]pyridine-4-carbonitrile
CID 83077491
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130665410
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoropyridine-4-carboxamide
CID 86800518
4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028663
2-[(2-hydroxy-1-phenylethyl)amino]pyridine-4-carbonitrile
CID 63183198
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449651
(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]ethanol
CID 97158414
4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
CID 43763746

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile (CID 97158817) is 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile is N#Cc1ccc2nc(N[C@@H](CO)c3ccc(Cl)c(F)c3)ccc2c1.
What is the InChIKey of 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile?
The InChIKey is DFCKSTUITKHZCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13ClFN3O/c19-14-4-2-13(8-15(14)20)17(10-24)23-18-6-3-12-7-11(9-21)1-5-16(12)22-18/h1-8,17,24H,10H2,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile?
2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile has a molecular weight of 341.77 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]quinoline-6-carbonitrile is sourced from PubChem (CID 97158817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).