5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine

C17H13F4N3O — CID 59223020

IUPAC5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1F
InChIInChI=1S/C17H13F4N3O/c1-25-13-3-2-9(6-10(13)18)4-5-22-17-14-15(21)11(19)7-12(20)16(14)23-8-24-17/h2-3,6-8H,4-5H2,1H3,(H,22,23,24)
InChIKeyURAOPDLALYNNRJ-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.85
Rot. Bonds5

About 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine

5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine (PubChem CID 59223020) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
PubChem CID59223020
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1F
InChIInChI=1S/C17H13F4N3O/c1-25-13-3-2-9(6-10(13)18)4-5-22-17-14-15(21)11(19)7-12(20)16(14)23-8-24-17/h2-3,6-8H,4-5H2,1H3,(H,22,23,24)
InChIKeyURAOPDLALYNNRJ-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine (CID 59223020) is 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine is COc1ccc(CCNc2ncnc3c(F)cc(F)c(F)c23)cc1F.
What is the InChIKey of 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The InChIKey is URAOPDLALYNNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-25-13-3-2-9(6-10(13)18)4-5-22-17-14-15(21)11(19)7-12(20)16(14)23-8-24-17/h2-3,6-8H,4-5H2,1H3,(H,22,23,24).
What are the key properties of 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine has a molecular weight of 351.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trifluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 59223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).