2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol

C13H10BrFINO — CID 79769373

IUPAC2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
SMILESOc1ccc(CNc2ccc(F)cc2I)cc1Br
InChIInChI=1S/C13H10BrFINO/c14-10-5-8(1-4-13(10)18)7-17-12-3-2-9(15)6-11(12)16/h1-6,17-18H,7H2
InChIKeyHUOYPMACZXDKHT-UHFFFAOYSA-N
MW422.04 g/mol
LogP4.51
Rot. Bonds3

About 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol

2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol (PubChem CID 79769373) has the molecular formula C13H10BrFINO and a molecular weight of 422.04 g/mol. Its IUPAC name is 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
PubChem CID79769373
Molecular FormulaC13H10BrFINO
Molecular Weight422.04 g/mol
Exact Mass420.90
IUPAC Name2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
SMILESOc1ccc(CNc2ccc(F)cc2I)cc1Br
InChIInChI=1S/C13H10BrFINO/c14-10-5-8(1-4-13(10)18)7-17-12-3-2-9(15)6-11(12)16/h1-6,17-18H,7H2
InChIKeyHUOYPMACZXDKHT-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 54.51
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

2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
N-[(4-bromo-3-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 81436731
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
CID 63045152
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
4-fluoro-2-iodo-N-[(4-iodophenyl)methyl]aniline
CID 79769495
4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-2-iodoaniline
CID 79768891
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
N-[(2-bromophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769241
2-[(4-fluoro-2-iodoanilino)methyl]-4-methylphenol
CID 79769709
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxyphenol
CID 28939098
N-[4-[(4-fluoro-2-iodoanilino)methyl]phenyl]acetamide
CID 79768829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol (CID 79769373) is 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol is Oc1ccc(CNc2ccc(F)cc2I)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol?
The InChIKey is HUOYPMACZXDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFINO/c14-10-5-8(1-4-13(10)18)7-17-12-3-2-9(15)6-11(12)16/h1-6,17-18H,7H2.
What are the key properties of 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol?
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol has a molecular weight of 422.04 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol is sourced from PubChem (CID 79769373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).