2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol

C20H16F2INO — CID 141141855

IUPAC2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol
SMILESOc1c(Cc2cc(F)cc(F)c2)cccc1NCc1cccc(I)c1
InChIInChI=1S/C20H16F2INO/c21-16-8-14(9-17(22)11-16)7-15-4-2-6-19(20(15)25)24-12-13-3-1-5-18(23)10-13/h1-6,8-11,24-25H,7,12H2
InChIKeySRUJBHZDTVQILF-UHFFFAOYSA-N
MW451.25 g/mol
LogP5.48
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol

2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol (PubChem CID 141141855) has the molecular formula C20H16F2INO and a molecular weight of 451.25 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol
PubChem CID141141855
Molecular FormulaC20H16F2INO
Molecular Weight451.25 g/mol
Exact Mass451.02
IUPAC Name2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol
SMILESOc1c(Cc2cc(F)cc(F)c2)cccc1NCc1cccc(I)c1
InChIInChI=1S/C20H16F2INO/c21-16-8-14(9-17(22)11-16)7-15-4-2-6-19(20(15)25)24-12-13-3-1-5-18(23)10-13/h1-6,8-11,24-25H,7,12H2
InChIKeySRUJBHZDTVQILF-UHFFFAOYSA-N
XLogP5.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.25
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol (CID 141141855) is 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol is Oc1c(Cc2cc(F)cc(F)c2)cccc1NCc1cccc(I)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol?
The InChIKey is SRUJBHZDTVQILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2INO/c21-16-8-14(9-17(22)11-16)7-15-4-2-6-19(20(15)25)24-12-13-3-1-5-18(23)10-13/h1-6,8-11,24-25H,7,12H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol?
2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol has a molecular weight of 451.25 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-6-[(3-iodophenyl)methylamino]phenol is sourced from PubChem (CID 141141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).