3-fluoro-5-[(3-iodophenoxy)methyl]aniline

C13H11FINO — CID 112646506

IUPAC3-fluoro-5-[(3-iodophenoxy)methyl]aniline
SMILESNc1cc(F)cc(COc2cccc(I)c2)c1
InChIInChI=1S/C13H11FINO/c14-10-4-9(5-12(16)6-10)8-17-13-3-1-2-11(15)7-13/h1-7H,8,16H2
InChIKeyLVDUFAGDLQMUQE-UHFFFAOYSA-N
MW343.14 g/mol
LogP3.59
Rot. Bonds3

About 3-fluoro-5-[(3-iodophenoxy)methyl]aniline

3-fluoro-5-[(3-iodophenoxy)methyl]aniline (PubChem CID 112646506) has the molecular formula C13H11FINO and a molecular weight of 343.14 g/mol. Its IUPAC name is 3-fluoro-5-[(3-iodophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(3-iodophenoxy)methyl]aniline
PubChem CID112646506
Molecular FormulaC13H11FINO
Molecular Weight343.14 g/mol
Exact Mass342.99
IUPAC Name3-fluoro-5-[(3-iodophenoxy)methyl]aniline
SMILESNc1cc(F)cc(COc2cccc(I)c2)c1
InChIInChI=1S/C13H11FINO/c14-10-4-9(5-12(16)6-10)8-17-13-3-1-2-11(15)7-13/h1-7H,8,16H2
InChIKeyLVDUFAGDLQMUQE-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-iodophenoxy)methyl]aniline
CID 43144814
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
1-[(3-ethylphenoxy)methyl]-3,5-difluorobenzene
CID 105409859
3-[(3,5-difluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 105403778
3-fluoro-5-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
CID 115980186
3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124
3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
CID 115980190
3-[(3,5-dimethylphenyl)methoxy]aniline
CID 54909105

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-iodophenoxy)methyl]aniline?
The IUPAC name of 3-fluoro-5-[(3-iodophenoxy)methyl]aniline (CID 112646506) is 3-fluoro-5-[(3-iodophenoxy)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(3-iodophenoxy)methyl]aniline?
The canonical SMILES for 3-fluoro-5-[(3-iodophenoxy)methyl]aniline is Nc1cc(F)cc(COc2cccc(I)c2)c1.
What is the InChIKey of 3-fluoro-5-[(3-iodophenoxy)methyl]aniline?
The InChIKey is LVDUFAGDLQMUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FINO/c14-10-4-9(5-12(16)6-10)8-17-13-3-1-2-11(15)7-13/h1-7H,8,16H2.
What are the key properties of 3-fluoro-5-[(3-iodophenoxy)methyl]aniline?
3-fluoro-5-[(3-iodophenoxy)methyl]aniline has a molecular weight of 343.14 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-iodophenoxy)methyl]aniline is sourced from PubChem (CID 112646506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).