N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine

C9H14F3N3 — CID 62326527

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1n[nH]c(C)c1CCNCC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-6-8(7(2)15-14-6)3-4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15)
InChIKeyQANBUVWORYPZMU-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.72
Rot. Bonds4

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62326527) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID62326527
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1n[nH]c(C)c1CCNCC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-6-8(7(2)15-14-6)3-4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15)
InChIKeyQANBUVWORYPZMU-UHFFFAOYSA-N
XLogP1.72
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine (CID 62326527) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine is Cc1n[nH]c(C)c1CCNCC(F)(F)F.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is QANBUVWORYPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-6-8(7(2)15-14-6)3-4-13-5-9(10,11)12/h13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 221.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62326527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).