4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C11H11FIN3 — CID 79768914

IUPAC4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(F)cc1I
InChIInChI=1S/C11H11FIN3/c1-7-8(6-15-16-7)5-14-11-3-2-9(12)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyXJGKFYQSNHNEKJ-UHFFFAOYSA-N
MW331.13 g/mol
LogP3.07
Rot. Bonds3

About 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 79768914) has the molecular formula C11H11FIN3 and a molecular weight of 331.13 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID79768914
Molecular FormulaC11H11FIN3
Molecular Weight331.13 g/mol
Exact Mass331.00
IUPAC Name4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(F)cc1I
InChIInChI=1S/C11H11FIN3/c1-7-8(6-15-16-7)5-14-11-3-2-9(12)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,15,16)
InChIKeyXJGKFYQSNHNEKJ-UHFFFAOYSA-N
XLogP3.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
2-fluoro-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663705
N-[(2,5-dimethylphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768890
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 79769306
2-[(4-fluoro-2-iodoanilino)methyl]-4-methylphenol
CID 79769709
1-(2-bromo-5-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 54902511
4-ethoxy-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54865353
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 79768914) is 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is Cc1[nH]ncc1CNc1ccc(F)cc1I.
What is the InChIKey of 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is XJGKFYQSNHNEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3/c1-7-8(6-15-16-7)5-14-11-3-2-9(12)4-10(11)13/h2-4,6,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 331.13 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 79768914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).