N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C12H18F3N3O — CID 55095074

IUPACN-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNC(CCCOCC(F)(F)F)c1cnccn1
InChIInChI=1S/C12H18F3N3O/c1-2-17-10(11-8-16-5-6-18-11)4-3-7-19-9-12(13,14)15/h5-6,8,10,17H,2-4,7,9H2,1H3
InChIKeyPYUOWNASDSRLSK-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.49
Rot. Bonds8

About N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine

N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 55095074) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID55095074
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNC(CCCOCC(F)(F)F)c1cnccn1
InChIInChI=1S/C12H18F3N3O/c1-2-17-10(11-8-16-5-6-18-11)4-3-7-19-9-12(13,14)15/h5-6,8,10,17H,2-4,7,9H2,1H3
InChIKeyPYUOWNASDSRLSK-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.49
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-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 55095074) is N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CCNC(CCCOCC(F)(F)F)c1cnccn1.
What is the InChIKey of N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is PYUOWNASDSRLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-17-10(11-8-16-5-6-18-11)4-3-7-19-9-12(13,14)15/h5-6,8,10,17H,2-4,7,9H2,1H3.
What are the key properties of N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-pyrazin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 55095074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).