4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine

C13H22F3N3 — CID 64777822

IUPAC4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine
SMILESCCC(CC)n1ccc(CC(CC(F)(F)F)NC)n1
InChIInChI=1S/C13H22F3N3/c1-4-12(5-2)19-7-6-10(18-19)8-11(17-3)9-13(14,15)16/h6-7,11-12,17H,4-5,8-9H2,1-3H3
InChIKeyPFSFDONIDVMDOR-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.33
Rot. Bonds7

About 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine

4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine (PubChem CID 64777822) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine
PubChem CID64777822
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine
SMILESCCC(CC)n1ccc(CC(CC(F)(F)F)NC)n1
InChIInChI=1S/C13H22F3N3/c1-4-12(5-2)19-7-6-10(18-19)8-11(17-3)9-13(14,15)16/h6-7,11-12,17H,4-5,8-9H2,1-3H3
InChIKeyPFSFDONIDVMDOR-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine (CID 64777822) is 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine is CCC(CC)n1ccc(CC(CC(F)(F)F)NC)n1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine?
The InChIKey is PFSFDONIDVMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-4-12(5-2)19-7-6-10(18-19)8-11(17-3)9-13(14,15)16/h6-7,11-12,17H,4-5,8-9H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine?
4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine has a molecular weight of 277.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-amine is sourced from PubChem (CID 64777822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).