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

C14H13ClFNO2 — CID 3241080

IUPAC2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C14H13ClFNO2/c1-19-13-4-2-3-9(14(13)18)8-17-10-5-6-12(16)11(15)7-10/h2-7,17-18H,8H2,1H3
InChIKeyKGFABZAWGFHXBN-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.81
Rot. Bonds4

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

2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol (PubChem CID 3241080) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
PubChem CID3241080
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C14H13ClFNO2/c1-19-13-4-2-3-9(14(13)18)8-17-10-5-6-12(16)11(15)7-10/h2-7,17-18H,8H2,1H3
InChIKeyKGFABZAWGFHXBN-UHFFFAOYSA-N
XLogP3.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol (CID 3241080) is 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol is COc1cccc(CNc2ccc(F)c(Cl)c2)c1O.
What is the InChIKey of 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol?
The InChIKey is KGFABZAWGFHXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-19-13-4-2-3-9(14(13)18)8-17-10-5-6-12(16)11(15)7-10/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol?
2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol has a molecular weight of 281.71 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 3241080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).