N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

C15H18F3N3 — CID 79037268

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H18F3N3/c16-15(17,18)7-4-8-19-9-14-10-20-21(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,19H,4,7-9,11H2
InChIKeyOZVFCDAPKALFOT-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.36
Rot. Bonds7

About N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79037268) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79037268
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H18F3N3/c16-15(17,18)7-4-8-19-9-14-10-20-21(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,19H,4,7-9,11H2
InChIKeyOZVFCDAPKALFOT-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1-benzylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 55025337
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456
N-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 86776302
N-[(1-benzylpyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43392652
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
4-[(1-benzylpyrazol-4-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708206
2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 167753806
N-[(1-ethenylpyrazol-4-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 106937156
3-(1-benzylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 62717964

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79037268) is N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is OZVFCDAPKALFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c16-15(17,18)7-4-8-19-9-14-10-20-21(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,19H,4,7-9,11H2.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 297.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79037268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).