1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine

C8H12F3N3 — CID 99703565

IUPAC1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine
SMILESC[C@@H](CC(F)(F)F)Nc1cnn(C)c1
InChIInChI=1S/C8H12F3N3/c1-6(3-8(9,10)11)13-7-4-12-14(2)5-7/h4-6,13H,3H2,1-2H3/t6-/m0/s1
InChIKeyPBVDKOOEYOAIJK-LURJTMIESA-N
MW207.20 g/mol
LogP2.17
Rot. Bonds3

About 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine

1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine (PubChem CID 99703565) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine
PubChem CID99703565
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine
SMILESC[C@@H](CC(F)(F)F)Nc1cnn(C)c1
InChIInChI=1S/C8H12F3N3/c1-6(3-8(9,10)11)13-7-4-12-14(2)5-7/h4-6,13H,3H2,1-2H3/t6-/m0/s1
InChIKeyPBVDKOOEYOAIJK-LURJTMIESA-N
XLogP2.17
TPSA29.85 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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine?
The IUPAC name of 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine (CID 99703565) is 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine is C[C@@H](CC(F)(F)F)Nc1cnn(C)c1.
What is the InChIKey of 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine?
The InChIKey is PBVDKOOEYOAIJK-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3N3/c1-6(3-8(9,10)11)13-7-4-12-14(2)5-7/h4-6,13H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine?
1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine has a molecular weight of 207.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrazol-4-amine is sourced from PubChem (CID 99703565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).