N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine

C11H20FN3 — CID 88575001

IUPACN-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine
SMILESCn1ncc(C(C)(C)C)c1CNCCF
InChIInChI=1S/C11H20FN3/c1-11(2,3)9-7-14-15(4)10(9)8-13-6-5-12/h7,13H,5-6,8H2,1-4H3
InChIKeyKQCSPFPLVXLPEQ-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.78
Rot. Bonds4

About N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine

N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine (PubChem CID 88575001) has the molecular formula C11H20FN3 and a molecular weight of 213.30 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine
PubChem CID88575001
Molecular FormulaC11H20FN3
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC NameN-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine
SMILESCn1ncc(C(C)(C)C)c1CNCCF
InChIInChI=1S/C11H20FN3/c1-11(2,3)9-7-14-15(4)10(9)8-13-6-5-12/h7,13H,5-6,8H2,1-4H3
InChIKeyKQCSPFPLVXLPEQ-UHFFFAOYSA-N
XLogP1.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine?
The IUPAC name of N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine (CID 88575001) is N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine?
The canonical SMILES for N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine is Cn1ncc(C(C)(C)C)c1CNCCF.
What is the InChIKey of N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine?
The InChIKey is KQCSPFPLVXLPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3/c1-11(2,3)9-7-14-15(4)10(9)8-13-6-5-12/h7,13H,5-6,8H2,1-4H3.
What are the key properties of N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine?
N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine has a molecular weight of 213.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-methylpyrazol-5-yl)methyl]-2-fluoroethanamine is sourced from PubChem (CID 88575001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).