N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine

C13H18F3N3O — CID 103150317

IUPACN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CCOCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C13H18F3N3O/c1-17-12-9-4-2-3-5-10(9)18-11(19-12)6-7-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19)
InChIKeyDEVWWFILHDXCCS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.52
Rot. Bonds5

About N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine

N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 103150317) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID103150317
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CCOCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C13H18F3N3O/c1-17-12-9-4-2-3-5-10(9)18-11(19-12)6-7-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19)
InChIKeyDEVWWFILHDXCCS-UHFFFAOYSA-N
XLogP2.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.52
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 N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 103150317) is N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(CCOCC(F)(F)F)nc2c1CCCC2.
What is the InChIKey of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is DEVWWFILHDXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-12-9-4-2-3-5-10(9)18-11(19-12)6-7-20-8-13(14,15)16/h2-8H2,1H3,(H,17,18,19).
What are the key properties of N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 289.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 103150317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).