(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride

C8H14Cl2F3N3 — CID 67182181

IUPAC(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride
SMILESCc1c([C@@H](C)N)cnn1CC(F)(F)F.Cl.Cl
InChIInChI=1S/C8H12F3N3.2ClH/c1-5(12)7-3-13-14(6(7)2)4-8(9,10)11;;/h3,5H,4,12H2,1-2H3;2*1H/t5-;;/m1../s1
InChIKeyXRGMJWDZVTZAHZ-ZJIMSODOSA-N
MW280.12 g/mol
LogP2.62
Rot. Bonds2

About (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride

(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride (PubChem CID 67182181) has the molecular formula C8H14Cl2F3N3 and a molecular weight of 280.12 g/mol. Its IUPAC name is (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride
PubChem CID67182181
Molecular FormulaC8H14Cl2F3N3
Molecular Weight280.12 g/mol
Exact Mass279.05
IUPAC Name(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride
SMILESCc1c([C@@H](C)N)cnn1CC(F)(F)F.Cl.Cl
InChIInChI=1S/C8H12F3N3.2ClH/c1-5(12)7-3-13-14(6(7)2)4-8(9,10)11;;/h3,5H,4,12H2,1-2H3;2*1H/t5-;;/m1../s1
InChIKeyXRGMJWDZVTZAHZ-ZJIMSODOSA-N
XLogP2.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride?
The IUPAC name of (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride (CID 67182181) is (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride.
What is the SMILES notation for (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride?
The canonical SMILES for (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride is Cc1c([C@@H](C)N)cnn1CC(F)(F)F.Cl.Cl.
What is the InChIKey of (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride?
The InChIKey is XRGMJWDZVTZAHZ-ZJIMSODOSA-N. The full InChI is InChI=1S/C8H12F3N3.2ClH/c1-5(12)7-3-13-14(6(7)2)4-8(9,10)11;;/h3,5H,4,12H2,1-2H3;2*1H/t5-;;/m1../s1.
What are the key properties of (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride?
(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride has a molecular weight of 280.12 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 67182181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).