4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine

C9H14F3N3 — CID 115516187

IUPAC4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C9H14F3N3/c1-7(8-3-6-14-15-8)13-5-2-4-9(10,11)12/h3,6-7,13H,2,4-5H2,1H3,(H,14,15)
InChIKeyAOCGQXKJBUKCCA-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.40
Rot. Bonds5

About 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine

4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine (PubChem CID 115516187) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine
PubChem CID115516187
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C9H14F3N3/c1-7(8-3-6-14-15-8)13-5-2-4-9(10,11)12/h3,6-7,13H,2,4-5H2,1H3,(H,14,15)
InChIKeyAOCGQXKJBUKCCA-UHFFFAOYSA-N
XLogP2.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.40
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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Related Compounds

2-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]pentan-1-ol
CID 106157473
3-(cyclopropylmethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]propan-1-amine
CID 60972295
3-phenoxy-N-[1-(1H-pyrazol-5-yl)ethyl]propan-1-amine
CID 62380024
4-[2-[1-(1H-pyrazol-5-yl)ethylamino]ethyl]phenol
CID 61237634
N-(2-ethoxyethyl)-1-(1H-pyrazol-5-yl)ethanamine
CID 60973145
4,4,4-trifluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106757998
4,4,4-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]butan-1-amine
CID 81344002
1-(1H-pyrazol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60971301
N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine
CID 106425228
1,1-dimethyl-3-[2-[1-(1H-pyrazol-5-yl)ethylamino]ethyl]urea
CID 83116402
1-methoxy-4-[1-(1H-pyrazol-5-yl)ethylamino]butan-2-ol
CID 106244935
N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 81343374

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine (CID 115516187) is 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine is CC(NCCCC(F)(F)F)c1ccn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine?
The InChIKey is AOCGQXKJBUKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-7(8-3-6-14-15-8)13-5-2-4-9(10,11)12/h3,6-7,13H,2,4-5H2,1H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine?
4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine has a molecular weight of 221.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine is sourced from PubChem (CID 115516187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).