2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol

C13H13F2N3O3 — CID 107484119

IUPAC2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol
SMILESO=[N+]([O-])c1cccc2c(N(CCO)CC(F)F)ccnc12
InChIInChI=1S/C13H13F2N3O3/c14-12(15)8-17(6-7-19)10-4-5-16-13-9(10)2-1-3-11(13)18(20)21/h1-5,12,19H,6-8H2
InChIKeyPGYGDAFOLHKPNQ-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.21
Rot. Bonds6

About 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol

2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol (PubChem CID 107484119) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol
PubChem CID107484119
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol
SMILESO=[N+]([O-])c1cccc2c(N(CCO)CC(F)F)ccnc12
InChIInChI=1S/C13H13F2N3O3/c14-12(15)8-17(6-7-19)10-4-5-16-13-9(10)2-1-3-11(13)18(20)21/h1-5,12,19H,6-8H2
InChIKeyPGYGDAFOLHKPNQ-UHFFFAOYSA-N
XLogP2.21
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(8-nitroquinolin-4-yl)-propan-2-ylamino]ethanol
CID 83060643
2-[cyclobutyl-(8-nitroquinolin-4-yl)amino]ethanol
CID 102869017
2-[methyl-(8-nitroquinolin-4-yl)amino]propan-1-ol
CID 104553730
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
8-nitro-N-oxoquinoline-4-carboxamide
CID 126516707
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106307225
N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-3-nitropyridin-2-amine
CID 56789650
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol (CID 107484119) is 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol is O=[N+]([O-])c1cccc2c(N(CCO)CC(F)F)ccnc12.
What is the InChIKey of 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol?
The InChIKey is PGYGDAFOLHKPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c14-12(15)8-17(6-7-19)10-4-5-16-13-9(10)2-1-3-11(13)18(20)21/h1-5,12,19H,6-8H2.
What are the key properties of 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol?
2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol has a molecular weight of 297.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-(8-nitroquinolin-4-yl)amino]ethanol is sourced from PubChem (CID 107484119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).