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

C8H12F3N3 — CID 103029844

IUPAC1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCn1cc(CCC(N)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)2-3-7(12)8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyWUYSTQYMMHDMCS-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.24
Rot. Bonds3

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

1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 103029844) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID103029844
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCn1cc(CCC(N)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)2-3-7(12)8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyWUYSTQYMMHDMCS-UHFFFAOYSA-N
XLogP1.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 25248267
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CID 91647633
rac-((1R,2R)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropyl)methanamine dihydrochloride
CID 129841821
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 23005782
methyl(1-(1-methyl-1H-pyrazol-4-yl)ethyl)amine
CID 23005793
alpha-Ethyl-1-methyl-1H-pyrazole-4-methanamine
CID 23005813
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 43124155
2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 43124222
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CID 43199853
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CID 47003365
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CID 62405677

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine (CID 103029844) is 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine is Cn1cc(CCC(N)C(F)(F)F)cn1.
What is the InChIKey of 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is WUYSTQYMMHDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)2-3-7(12)8(9,10)11/h4-5,7H,2-3,12H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine?
1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 207.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 103029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).