1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine

C19H21FN4O2 — CID 55813404

IUPAC1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine
SMILESCC(C)(C)C(NCn1ncc2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)18(13-4-7-15(20)8-5-13)21-12-23-17-10-16(24(25)26)9-6-14(17)11-22-23/h4-11,18,21H,12H2,1-3H3
InChIKeySVBFZIFRZONLTM-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.42
Rot. Bonds5

About 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine

1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine (PubChem CID 55813404) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine
PubChem CID55813404
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine
SMILESCC(C)(C)C(NCn1ncc2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)18(13-4-7-15(20)8-5-13)21-12-23-17-10-16(24(25)26)9-6-14(17)11-22-23/h4-11,18,21H,12H2,1-3H3
InChIKeySVBFZIFRZONLTM-UHFFFAOYSA-N
XLogP4.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine (CID 55813404) is 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine is CC(C)(C)C(NCn1ncc2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine?
The InChIKey is SVBFZIFRZONLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-19(2,3)18(13-4-7-15(20)8-5-13)21-12-23-17-10-16(24(25)26)9-6-14(17)11-22-23/h4-11,18,21H,12H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine?
1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine has a molecular weight of 356.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 55813404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).