1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine

C17H14F3N3O — CID 24938053

IUPAC1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine
SMILESFC(F)(F)C1(CNc2cccc3c2cnn3-c2ccccc2)CO1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)16(11-24-16)10-21-14-7-4-8-15-13(14)9-22-23(15)12-5-2-1-3-6-12/h1-9,21H,10-11H2
InChIKeyMKZIOKMPULUITF-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.77
Rot. Bonds4

About 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine

1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine (PubChem CID 24938053) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine.

Molecular Properties

Compound Name1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine
PubChem CID24938053
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine
SMILESFC(F)(F)C1(CNc2cccc3c2cnn3-c2ccccc2)CO1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)16(11-24-16)10-21-14-7-4-8-15-13(14)9-22-23(15)12-5-2-1-3-6-12/h1-9,21H,10-11H2
InChIKeyMKZIOKMPULUITF-UHFFFAOYSA-N
XLogP3.77
TPSA42.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine?
The IUPAC name of 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine (CID 24938053) is 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine.
What is the SMILES notation for 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine?
The canonical SMILES for 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine is FC(F)(F)C1(CNc2cccc3c2cnn3-c2ccccc2)CO1.
What is the InChIKey of 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine?
The InChIKey is MKZIOKMPULUITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)16(11-24-16)10-21-14-7-4-8-15-13(14)9-22-23(15)12-5-2-1-3-6-12/h1-9,21H,10-11H2.
What are the key properties of 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine?
1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine has a molecular weight of 333.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[2-(trifluoromethyl)oxiran-2-yl]methyl]indazol-4-amine is sourced from PubChem (CID 24938053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).