4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine

C13H14F3N3O — CID 60730816

IUPAC4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine
SMILESCc1nnc(NCCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H14F3N3O/c1-9-10-4-2-3-5-11(10)12(19-18-9)17-6-7-20-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,19)
InChIKeyWPECTSLRLMYRRA-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.93
Rot. Bonds5

About 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine

4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine (PubChem CID 60730816) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine
PubChem CID60730816
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine
SMILESCc1nnc(NCCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H14F3N3O/c1-9-10-4-2-3-5-11(10)12(19-18-9)17-6-7-20-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,19)
InChIKeyWPECTSLRLMYRRA-UHFFFAOYSA-N
XLogP2.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine?
The IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine (CID 60730816) is 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine?
The canonical SMILES for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine is Cc1nnc(NCCOCC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine?
The InChIKey is WPECTSLRLMYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-9-10-4-2-3-5-11(10)12(19-18-9)17-6-7-20-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,19).
What are the key properties of 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine?
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]phthalazin-1-amine is sourced from PubChem (CID 60730816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).