N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline

C14H16F3N3 — CID 62809630

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
SMILESCC(C)(C)n1cc(CNc2cc(F)cc(F)c2F)cn1
InChIInChI=1S/C14H16F3N3/c1-14(2,3)20-8-9(7-19-20)6-18-12-5-10(15)4-11(16)13(12)17/h4-5,7-8,18H,6H2,1-3H3
InChIKeyCYCJEFSAXOPRTK-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.67
Rot. Bonds3

About N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline

N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline (PubChem CID 62809630) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
PubChem CID62809630
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
SMILESCC(C)(C)n1cc(CNc2cc(F)cc(F)c2F)cn1
InChIInChI=1S/C14H16F3N3/c1-14(2,3)20-8-9(7-19-20)6-18-12-5-10(15)4-11(16)13(12)17/h4-5,7-8,18H,6H2,1-3H3
InChIKeyCYCJEFSAXOPRTK-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline (CID 62809630) is N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline is CC(C)(C)n1cc(CNc2cc(F)cc(F)c2F)cn1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is CYCJEFSAXOPRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-14(2,3)20-8-9(7-19-20)6-18-12-5-10(15)4-11(16)13(12)17/h4-5,7-8,18H,6H2,1-3H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 283.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 62809630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).