N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine

C18H14BrF4N5 — CID 165380768

IUPACN-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21
InChIInChI=1S/C18H14BrF4N5/c1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12/h2-7,15,24-25H,8H2,1H3/b24-9+,25-18+
InChIKeyNRLVWLMEUSZMGM-ZETGNYDDSA-N
MW456.24 g/mol
LogP4.80
Rot. Bonds4

About N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine

N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine (PubChem CID 165380768) has the molecular formula C18H14BrF4N5 and a molecular weight of 456.24 g/mol. Its IUPAC name is N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine
PubChem CID165380768
Molecular FormulaC18H14BrF4N5
Molecular Weight456.24 g/mol
Exact Mass455.04
IUPAC NameN-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21
InChIInChI=1S/C18H14BrF4N5/c1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12/h2-7,15,24-25H,8H2,1H3/b24-9+,25-18+
InChIKeyNRLVWLMEUSZMGM-ZETGNYDDSA-N
XLogP4.80
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine?
The IUPAC name of N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine (CID 165380768) is N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine.
What is the SMILES notation for N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine?
The canonical SMILES for N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine is [H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21.
What is the InChIKey of N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine?
The InChIKey is NRLVWLMEUSZMGM-ZETGNYDDSA-N. The full InChI is InChI=1S/C18H14BrF4N5/c1-9(24)28-14-4-2-3-13(21)16(14)17(26-18(28)25)27(8-15(22)23)12-6-10(19)5-11(20)7-12/h2-7,15,24-25H,8H2,1H3/b24-9+,25-18+.
What are the key properties of N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine?
N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine has a molecular weight of 456.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-fluorophenyl)-N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-2-iminoquinazolin-4-amine is sourced from PubChem (CID 165380768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).