N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine

C13H13F4N3 — CID 110431648

IUPACN-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine
SMILESCCCCNc1nc(C(F)(F)F)nc2ccc(F)cc12
InChIInChI=1S/C13H13F4N3/c1-2-3-6-18-11-9-7-8(14)4-5-10(9)19-12(20-11)13(15,16)17/h4-5,7H,2-3,6H2,1H3,(H,18,19,20)
InChIKeyZTXDINUHQWUCHE-UHFFFAOYSA-N
MW287.26 g/mol
LogP4.00
Rot. Bonds4

About N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine

N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 110431648) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID110431648
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC NameN-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine
SMILESCCCCNc1nc(C(F)(F)F)nc2ccc(F)cc12
InChIInChI=1S/C13H13F4N3/c1-2-3-6-18-11-9-7-8(14)4-5-10(9)19-12(20-11)13(15,16)17/h4-5,7H,2-3,6H2,1H3,(H,18,19,20)
InChIKeyZTXDINUHQWUCHE-UHFFFAOYSA-N
XLogP4.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine (CID 110431648) is N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine is CCCCNc1nc(C(F)(F)F)nc2ccc(F)cc12.
What is the InChIKey of N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is ZTXDINUHQWUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c1-2-3-6-18-11-9-7-8(14)4-5-10(9)19-12(20-11)13(15,16)17/h4-5,7H,2-3,6H2,1H3,(H,18,19,20).
What are the key properties of N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine?
N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 287.26 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 110431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).