2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol

C14H13BrFNO2 — CID 784453

IUPAC2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C14H13BrFNO2/c1-19-13-6-9(5-12(15)14(13)18)8-17-11-4-2-3-10(16)7-11/h2-7,17-18H,8H2,1H3
InChIKeyGCQGWYITLNNDEE-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.91
Rot. Bonds4

About 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol

2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol (PubChem CID 784453) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol
PubChem CID784453
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C14H13BrFNO2/c1-19-13-6-9(5-12(15)14(13)18)8-17-11-4-2-3-10(16)7-11/h2-7,17-18H,8H2,1H3
InChIKeyGCQGWYITLNNDEE-UHFFFAOYSA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol (CID 784453) is 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol is COc1cc(CNc2cccc(F)c2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol?
The InChIKey is GCQGWYITLNNDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-19-13-6-9(5-12(15)14(13)18)8-17-11-4-2-3-10(16)7-11/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol?
2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol has a molecular weight of 326.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-fluoroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 784453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).