N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

C10H16F3N3 — CID 79038800

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1n[nH]c(C)c1CNCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3/c1-7-9(8(2)16-15-7)6-14-5-3-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUMQOHNAFOBWHFL-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.46
Rot. Bonds5

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79038800) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79038800
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCc1n[nH]c(C)c1CNCCCC(F)(F)F
InChIInChI=1S/C10H16F3N3/c1-7-9(8(2)16-15-7)6-14-5-3-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyUMQOHNAFOBWHFL-UHFFFAOYSA-N
XLogP2.46
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.46
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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79038800) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is Cc1n[nH]c(C)c1CNCCCC(F)(F)F.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is UMQOHNAFOBWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-7-9(8(2)16-15-7)6-14-5-3-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79038800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).