1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine

C12H20F3N3O — CID 116534425

IUPAC1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine
SMILESCOCCn1cc(NC(C)CCCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-10(4-3-5-12(13,14)15)17-11-8-16-18(9-11)6-7-19-2/h8-10,17H,3-7H2,1-2H3
InChIKeyXJDSTCFREDTASJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.06
Rot. Bonds8

About 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine

1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine (PubChem CID 116534425) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine
PubChem CID116534425
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine
SMILESCOCCn1cc(NC(C)CCCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-10(4-3-5-12(13,14)15)17-11-8-16-18(9-11)6-7-19-2/h8-10,17H,3-7H2,1-2H3
InChIKeyXJDSTCFREDTASJ-UHFFFAOYSA-N
XLogP3.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine?
The IUPAC name of 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine (CID 116534425) is 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine.
What is the SMILES notation for 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine?
The canonical SMILES for 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine is COCCn1cc(NC(C)CCCC(F)(F)F)cn1.
What is the InChIKey of 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine?
The InChIKey is XJDSTCFREDTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-10(4-3-5-12(13,14)15)17-11-8-16-18(9-11)6-7-19-2/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine?
1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine has a molecular weight of 279.31 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-(6,6,6-trifluorohexan-2-yl)pyrazol-4-amine is sourced from PubChem (CID 116534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).