N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine

C11H18F3N3 — CID 55040337

IUPACN-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine
SMILESCCNC(Cc1cnn(CC)c1)CC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-15-10(6-11(12,13)14)5-9-7-16-17(4-2)8-9/h7-8,10,15H,3-6H2,1-2H3
InChIKeyXVTGHVNFMWXRTQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.38
Rot. Bonds6

About N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine

N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine (PubChem CID 55040337) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine
PubChem CID55040337
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC NameN-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine
SMILESCCNC(Cc1cnn(CC)c1)CC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-3-15-10(6-11(12,13)14)5-9-7-16-17(4-2)8-9/h7-8,10,15H,3-6H2,1-2H3
InChIKeyXVTGHVNFMWXRTQ-UHFFFAOYSA-N
XLogP2.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine (CID 55040337) is N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine is CCNC(Cc1cnn(CC)c1)CC(F)(F)F.
What is the InChIKey of N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is XVTGHVNFMWXRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-3-15-10(6-11(12,13)14)5-9-7-16-17(4-2)8-9/h7-8,10,15H,3-6H2,1-2H3.
What are the key properties of N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine?
N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 249.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1-ethylpyrazol-4-yl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 55040337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).