4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

C14H16FIN2 — CID 79769306

IUPAC4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(F)cc2I)c(C)n1C
InChIInChI=1S/C14H16FIN2/c1-9-6-11(10(2)18(9)3)8-17-14-5-4-12(15)7-13(14)16/h4-7,17H,8H2,1-3H3
InChIKeyJXZHRPFAZRGRGR-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.00
Rot. Bonds3

About 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (PubChem CID 79769306) has the molecular formula C14H16FIN2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
PubChem CID79769306
Molecular FormulaC14H16FIN2
Molecular Weight358.20 g/mol
Exact Mass358.03
IUPAC Name4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(F)cc2I)c(C)n1C
InChIInChI=1S/C14H16FIN2/c1-9-6-11(10(2)18(9)3)8-17-14-5-4-12(15)7-13(14)16/h4-7,17H,8H2,1-3H3
InChIKeyJXZHRPFAZRGRGR-UHFFFAOYSA-N
XLogP4.00
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55080855
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55118875
N-[(2,5-dimethylphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768890
2-[(4-fluoro-2-iodoanilino)methyl]-4-methylphenol
CID 79769709
4-fluoro-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 79768914
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
3-chloro-2-fluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474567
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (CID 79769306) is 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is Cc1cc(CNc2ccc(F)cc2I)c(C)n1C.
What is the InChIKey of 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is JXZHRPFAZRGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FIN2/c1-9-6-11(10(2)18(9)3)8-17-14-5-4-12(15)7-13(14)16/h4-7,17H,8H2,1-3H3.
What are the key properties of 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 358.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 79769306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).