3-fluoro-N,N,2-triiodo-5-methylaniline

C7H5FI3N — CID 146655138

IUPAC3-fluoro-N,N,2-triiodo-5-methylaniline
SMILESCc1cc(F)c(I)c(N(I)I)c1
InChIInChI=1S/C7H5FI3N/c1-4-2-5(8)7(9)6(3-4)12(10)11/h2-3H,1H3
InChIKeyBSAPTIAMFMQXMQ-UHFFFAOYSA-N
MW502.83 g/mol
LogP4.25
Rot. Bonds1

About 3-fluoro-N,N,2-triiodo-5-methylaniline

3-fluoro-N,N,2-triiodo-5-methylaniline (PubChem CID 146655138) has the molecular formula C7H5FI3N and a molecular weight of 502.83 g/mol. Its IUPAC name is 3-fluoro-N,N,2-triiodo-5-methylaniline.

Molecular Properties

Compound Name3-fluoro-N,N,2-triiodo-5-methylaniline
PubChem CID146655138
Molecular FormulaC7H5FI3N
Molecular Weight502.83 g/mol
Exact Mass502.75
IUPAC Name3-fluoro-N,N,2-triiodo-5-methylaniline
SMILESCc1cc(F)c(I)c(N(I)I)c1
InChIInChI=1S/C7H5FI3N/c1-4-2-5(8)7(9)6(3-4)12(10)11/h2-3H,1H3
InChIKeyBSAPTIAMFMQXMQ-UHFFFAOYSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N,N,2-triiodo-3-methylaniline
CID 139420095
2,6-difluoro-4-methylphenol;rutherfordium
CID 59884291
CID 144806033
CID 144806033
1-fluoro-2-(iodomethyl)-3,5-dimethylbenzene
CID 170736464
(2,6-difluoro-4-methylphenyl)methanamine
CID 118595303
8-fluoro-2-iodo-6-methylquinoline
CID 167163391
2-fluoro-N,N,5-trimethylaniline
CID 118521335
1-fluoro-3-(fluoromethyl)-2,5-dimethylbenzene
CID 131118392
2,6-difluoro-4-methylphenol;prop-1-yne
CID 143527577
3-fluoro-4-iodo-5-methylaniline
CID 131425548
phosphane;1,3,5-trifluoro-2-iodobenzene
CID 175314660
1-bromo-3-fluoro-2,5-dimethylbenzene
CID 20799393

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N,2-triiodo-5-methylaniline?
The IUPAC name of 3-fluoro-N,N,2-triiodo-5-methylaniline (CID 146655138) is 3-fluoro-N,N,2-triiodo-5-methylaniline.
What is the SMILES notation for 3-fluoro-N,N,2-triiodo-5-methylaniline?
The canonical SMILES for 3-fluoro-N,N,2-triiodo-5-methylaniline is Cc1cc(F)c(I)c(N(I)I)c1.
What is the InChIKey of 3-fluoro-N,N,2-triiodo-5-methylaniline?
The InChIKey is BSAPTIAMFMQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FI3N/c1-4-2-5(8)7(9)6(3-4)12(10)11/h2-3H,1H3.
What are the key properties of 3-fluoro-N,N,2-triiodo-5-methylaniline?
3-fluoro-N,N,2-triiodo-5-methylaniline has a molecular weight of 502.83 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N,2-triiodo-5-methylaniline is sourced from PubChem (CID 146655138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).