N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine

C20H18F4N2O — CID 138474823

IUPACN-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine
SMILESCC(Cc1ccccc1)(CC(F)F)ONc1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C20H18F4N2O/c1-20(11-17(22)23,10-13-5-3-2-4-6-13)27-26-15-9-14-7-8-16(21)18(24)19(14)25-12-15/h2-9,12,17,26H,10-11H2,1H3
InChIKeyABLNPQHMHLJUPH-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.51
Rot. Bonds7

About N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine

N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine (PubChem CID 138474823) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine.

Molecular Properties

Compound NameN-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine
PubChem CID138474823
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC NameN-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine
SMILESCC(Cc1ccccc1)(CC(F)F)ONc1cnc2c(F)c(F)ccc2c1
InChIInChI=1S/C20H18F4N2O/c1-20(11-17(22)23,10-13-5-3-2-4-6-13)27-26-15-9-14-7-8-16(21)18(24)19(14)25-12-15/h2-9,12,17,26H,10-11H2,1H3
InChIKeyABLNPQHMHLJUPH-UHFFFAOYSA-N
XLogP5.51
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine?
The IUPAC name of N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine (CID 138474823) is N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine.
What is the SMILES notation for N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine?
The canonical SMILES for N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine is CC(Cc1ccccc1)(CC(F)F)ONc1cnc2c(F)c(F)ccc2c1.
What is the InChIKey of N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine?
The InChIKey is ABLNPQHMHLJUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O/c1-20(11-17(22)23,10-13-5-3-2-4-6-13)27-26-15-9-14-7-8-16(21)18(24)19(14)25-12-15/h2-9,12,17,26H,10-11H2,1H3.
What are the key properties of N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine?
N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine has a molecular weight of 378.37 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-2-methyl-1-phenylbutan-2-yl)oxy-7,8-difluoroquinolin-3-amine is sourced from PubChem (CID 138474823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).