4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

C11H18F3N3O — CID 115664338

IUPAC4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCOc1c(CNCCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C11H18F3N3O/c1-8-9(10(18-3)17(2)16-8)7-15-6-4-5-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyCBHULCVZFFCQNF-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.17
Rot. Bonds6

About 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 115664338) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID115664338
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCOc1c(CNCCCC(F)(F)F)c(C)nn1C
InChIInChI=1S/C11H18F3N3O/c1-8-9(10(18-3)17(2)16-8)7-15-6-4-5-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyCBHULCVZFFCQNF-UHFFFAOYSA-N
XLogP2.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (CID 115664338) is 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is COc1c(CNCCCC(F)(F)F)c(C)nn1C.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is CBHULCVZFFCQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-8-9(10(18-3)17(2)16-8)7-15-6-4-5-11(12,13)14/h15H,4-7H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 265.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115664338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).