3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine

C8H11ClF3N3 — CID 83919485

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
SMILESCn1ncc(Cl)c1C(CCN)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-15-7(6(9)4-14-15)5(2-3-13)8(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyJZPJQCBZIVUKFE-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.07
Rot. Bonds3

About 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine

3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 83919485) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID83919485
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine
SMILESCn1ncc(Cl)c1C(CCN)C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-15-7(6(9)4-14-15)5(2-3-13)8(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyJZPJQCBZIVUKFE-UHFFFAOYSA-N
XLogP2.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine (CID 83919485) is 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine is Cn1ncc(Cl)c1C(CCN)C(F)(F)F.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is JZPJQCBZIVUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-15-7(6(9)4-14-15)5(2-3-13)8(10,11)12/h4-5H,2-3,13H2,1H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine?
3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 241.64 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 83919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).