1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

C12H13FIN3 — CID 114030303

IUPAC1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccn(C)n1)c1ccc(F)cc1I
InChIInChI=1S/C12H13FIN3/c1-15-12(11-5-6-17(2)16-11)9-4-3-8(13)7-10(9)14/h3-7,12,15H,1-2H3
InChIKeyIANAXKHTZNUZEL-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.47
Rot. Bonds3

About 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine

1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 114030303) has the molecular formula C12H13FIN3 and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID114030303
Molecular FormulaC12H13FIN3
Molecular Weight345.16 g/mol
Exact Mass345.01
IUPAC Name1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccn(C)n1)c1ccc(F)cc1I
InChIInChI=1S/C12H13FIN3/c1-15-12(11-5-6-17(2)16-11)9-4-3-8(13)7-10(9)14/h3-7,12,15H,1-2H3
InChIKeyIANAXKHTZNUZEL-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 114029545
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200840
1-(2-chlorophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200322
1-(3-fluoro-4-pyridinyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 104738299
1-(2,5-dimethylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200164
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103134947
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
1-(2-methoxy-3,4-dimethylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103433587
N-methyl-1-(1-methylpyrazol-3-yl)-1-(2,4,6-trimethylphenyl)methanamine
CID 103135486
N-methyl-1-(1-methylpyrazol-3-yl)-1-(2-methylquinolin-4-yl)methanamine
CID 103135765
N-methyl-1-(1-methylpyrazol-3-yl)-1-(2H-triazol-4-yl)methanamine
CID 103131221

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine (CID 114030303) is 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is CNC(c1ccn(C)n1)c1ccc(F)cc1I.
What is the InChIKey of 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is IANAXKHTZNUZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FIN3/c1-15-12(11-5-6-17(2)16-11)9-4-3-8(13)7-10(9)14/h3-7,12,15H,1-2H3.
What are the key properties of 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine?
1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 345.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodophenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 114030303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).