2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid

C14H11FINO2 — CID 103256318

IUPAC2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ccc(F)cc1I
InChIInChI=1S/C14H11FINO2/c15-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyVFGHJEIAZVDRLJ-UHFFFAOYSA-N
MW371.15 g/mol
LogP3.74
Rot. Bonds4

About 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid

2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid (PubChem CID 103256318) has the molecular formula C14H11FINO2 and a molecular weight of 371.15 g/mol. Its IUPAC name is 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
PubChem CID103256318
Molecular FormulaC14H11FINO2
Molecular Weight371.15 g/mol
Exact Mass370.98
IUPAC Name2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ccc(F)cc1I
InChIInChI=1S/C14H11FINO2/c15-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyVFGHJEIAZVDRLJ-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.74
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

N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
2-[[(2,4-difluorophenyl)methylamino]methyl]benzoic acid
CID 103248413
2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
3-fluoro-2-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766985
2-(2-aminoethyl)-N-(4-fluoro-2-iodophenyl)benzamide
CID 79766785
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
N-[(2,6-difluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid?
The IUPAC name of 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid (CID 103256318) is 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid is O=C(O)c1ccccc1CNc1ccc(F)cc1I.
What is the InChIKey of 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid?
The InChIKey is VFGHJEIAZVDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FINO2/c15-10-5-6-13(12(16)7-10)17-8-9-3-1-2-4-11(9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid?
2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid has a molecular weight of 371.15 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-iodoanilino)methyl]benzoic acid is sourced from PubChem (CID 103256318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).