N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

C12H20F3N3 — CID 83082985

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCn1cc(CNCCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3/c1-11(2,3)10-9(8-18(4)17-10)7-16-6-5-12(13,14)15/h8,16H,5-7H2,1-4H3
InChIKeyZTDSUUFIOABSPK-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.76
Rot. Bonds4

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 83082985) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID83082985
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCn1cc(CNCCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3/c1-11(2,3)10-9(8-18(4)17-10)7-16-6-5-12(13,14)15/h8,16H,5-7H2,1-4H3
InChIKeyZTDSUUFIOABSPK-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 83082985) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is Cn1cc(CNCCC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is ZTDSUUFIOABSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-11(2,3)10-9(8-18(4)17-10)7-16-6-5-12(13,14)15/h8,16H,5-7H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 263.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 83082985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).