3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine

C9H14F3N3S — CID 62409942

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine
SMILESCc1cc(SC(C(C)N)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H14F3N3S/c1-5-4-7(15(3)14-5)16-8(6(2)13)9(10,11)12/h4,6,8H,13H2,1-3H3
InChIKeyJMGHEACZIVXQOM-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.10
Rot. Bonds3

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine (PubChem CID 62409942) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine
PubChem CID62409942
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine
SMILESCc1cc(SC(C(C)N)C(F)(F)F)n(C)n1
InChIInChI=1S/C9H14F3N3S/c1-5-4-7(15(3)14-5)16-8(6(2)13)9(10,11)12/h4,6,8H,13H2,1-3H3
InChIKeyJMGHEACZIVXQOM-UHFFFAOYSA-N
XLogP2.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine (CID 62409942) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine is Cc1cc(SC(C(C)N)C(F)(F)F)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine?
The InChIKey is JMGHEACZIVXQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-5-4-7(15(3)14-5)16-8(6(2)13)9(10,11)12/h4,6,8H,13H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine has a molecular weight of 253.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 62409942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).