1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine

C16H14ClFN4O2 — CID 30224230

IUPAC1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
SMILESCN(Cc1c(F)cccc1Cl)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14ClFN4O2/c1-20(9-13-14(17)3-2-4-15(13)18)10-21-16-6-5-12(22(23)24)7-11(16)8-19-21/h2-8H,9-10H2,1H3
InChIKeyNVTWBFASKKRBHK-UHFFFAOYSA-N
MW348.77 g/mol
LogP3.83
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine

1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine (PubChem CID 30224230) has the molecular formula C16H14ClFN4O2 and a molecular weight of 348.77 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
PubChem CID30224230
Molecular FormulaC16H14ClFN4O2
Molecular Weight348.77 g/mol
Exact Mass348.08
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
SMILESCN(Cc1c(F)cccc1Cl)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14ClFN4O2/c1-20(9-13-14(17)3-2-4-15(13)18)10-21-16-6-5-12(22(23)24)7-11(16)8-19-21/h2-8H,9-10H2,1H3
InChIKeyNVTWBFASKKRBHK-UHFFFAOYSA-N
XLogP3.83
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
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-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine (CID 30224230) is 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine is CN(Cc1c(F)cccc1Cl)Cn1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The InChIKey is NVTWBFASKKRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2/c1-20(9-13-14(17)3-2-4-15(13)18)10-21-16-6-5-12(22(23)24)7-11(16)8-19-21/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine has a molecular weight of 348.77 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine is sourced from PubChem (CID 30224230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).