1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C12H17F6N3 — CID 103312016

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCC(C)n1ccc(CC(N)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H17F6N3/c1-3-7(2)21-5-4-8(20-21)6-9(19)10(11(13,14)15)12(16,17)18/h4-5,7,9-10H,3,6,19H2,1-2H3
InChIKeyNFTIPWWLNJZLGG-UHFFFAOYSA-N
MW317.28 g/mol
LogP3.46
Rot. Bonds5

About 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312016) has the molecular formula C12H17F6N3 and a molecular weight of 317.28 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312016
Molecular FormulaC12H17F6N3
Molecular Weight317.28 g/mol
Exact Mass317.13
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCC(C)n1ccc(CC(N)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H17F6N3/c1-3-7(2)21-5-4-8(20-21)6-9(19)10(11(13,14)15)12(16,17)18/h4-5,7,9-10H,3,6,19H2,1-2H3
InChIKeyNFTIPWWLNJZLGG-UHFFFAOYSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312218
[1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-yl]hydrazine
CID 105249025
1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole
CID 122171757
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778474
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198
2-(1-butan-2-ylpyrazol-3-yl)-1-pyrimidin-5-ylethanamine
CID 102923492
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135172
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
6-(1-butan-2-ylpyrazol-3-yl)-2-methylhexan-3-amine
CID 64778152
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312016) is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is CCC(C)n1ccc(CC(N)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is NFTIPWWLNJZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6N3/c1-3-7(2)21-5-4-8(20-21)6-9(19)10(11(13,14)15)12(16,17)18/h4-5,7,9-10H,3,6,19H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 317.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).