3-fluoro-5-(iodomethyl)aniline

C7H7FIN — CID 90064004

IUPAC3-fluoro-5-(iodomethyl)aniline
SMILESNc1cc(F)cc(CI)c1
InChIInChI=1S/C7H7FIN/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,4,10H2
InChIKeyDSHIWXALFMLXJC-UHFFFAOYSA-N
MW251.04 g/mol
LogP2.34
Rot. Bonds1

About 3-fluoro-5-(iodomethyl)aniline

3-fluoro-5-(iodomethyl)aniline (PubChem CID 90064004) has the molecular formula C7H7FIN and a molecular weight of 251.04 g/mol. Its IUPAC name is 3-fluoro-5-(iodomethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(iodomethyl)aniline
PubChem CID90064004
Molecular FormulaC7H7FIN
Molecular Weight251.04 g/mol
Exact Mass250.96
IUPAC Name3-fluoro-5-(iodomethyl)aniline
SMILESNc1cc(F)cc(CI)c1
InChIInChI=1S/C7H7FIN/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,4,10H2
InChIKeyDSHIWXALFMLXJC-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(iodomethyl)aniline?
The IUPAC name of 3-fluoro-5-(iodomethyl)aniline (CID 90064004) is 3-fluoro-5-(iodomethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(iodomethyl)aniline?
The canonical SMILES for 3-fluoro-5-(iodomethyl)aniline is Nc1cc(F)cc(CI)c1.
What is the InChIKey of 3-fluoro-5-(iodomethyl)aniline?
The InChIKey is DSHIWXALFMLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FIN/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,4,10H2.
What are the key properties of 3-fluoro-5-(iodomethyl)aniline?
3-fluoro-5-(iodomethyl)aniline has a molecular weight of 251.04 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(iodomethyl)aniline is sourced from PubChem (CID 90064004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).