1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

C12H20F3N3O — CID 82789396

IUPAC1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C12H20F3N3O/c1-3-10(16)11(9-7-17-18(2)8-9)19-6-4-5-12(13,14)15/h7-8,10-11H,3-6,16H2,1-2H3
InChIKeyWEIVHWJASWYUOT-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.56
Rot. Bonds7

About 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (PubChem CID 82789396) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
PubChem CID82789396
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1cnn(C)c1
InChIInChI=1S/C12H20F3N3O/c1-3-10(16)11(9-7-17-18(2)8-9)19-6-4-5-12(13,14)15/h7-8,10-11H,3-6,16H2,1-2H3
InChIKeyWEIVHWJASWYUOT-UHFFFAOYSA-N
XLogP2.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.56
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 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (CID 82789396) is 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is CCC(N)C(OCCCC(F)(F)F)c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The InChIKey is WEIVHWJASWYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-10(16)11(9-7-17-18(2)8-9)19-6-4-5-12(13,14)15/h7-8,10-11H,3-6,16H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is sourced from PubChem (CID 82789396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).