2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol

C15H14ClF2NO — CID 83081884

IUPAC2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2c(F)cc(F)cc2Cl)c(O)c1
InChIInChI=1S/C15H14ClF2NO/c1-8-3-4-11(14(20)5-8)9(2)19-15-12(16)6-10(17)7-13(15)18/h3-7,9,19-20H,1-2H3
InChIKeyLPNNOZNNPDBQIH-UHFFFAOYSA-N
MW297.73 g/mol
LogP4.81
Rot. Bonds3

About 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol

2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol (PubChem CID 83081884) has the molecular formula C15H14ClF2NO and a molecular weight of 297.73 g/mol. Its IUPAC name is 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
PubChem CID83081884
Molecular FormulaC15H14ClF2NO
Molecular Weight297.73 g/mol
Exact Mass297.07
IUPAC Name2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2c(F)cc(F)cc2Cl)c(O)c1
InChIInChI=1S/C15H14ClF2NO/c1-8-3-4-11(14(20)5-8)9(2)19-15-12(16)6-10(17)7-13(15)18/h3-7,9,19-20H,1-2H3
InChIKeyLPNNOZNNPDBQIH-UHFFFAOYSA-N
XLogP4.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-5-methylphenol
CID 107610722
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
CID 107610158
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(2-bromo-6-fluoroanilino)ethyl]-5-methylphenol
CID 107598521
2-[1-(2,6-dichloro-4-fluoroanilino)ethyl]-4-fluorophenol
CID 83077307
2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
CID 65435702
4-[1-(2-chloro-4,6-difluoroanilino)ethyl]-2-methoxyphenol
CID 83073198
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
2-chloro-N-[1-(2,4-difluorophenyl)ethyl]-5-methylaniline
CID 107631161

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol (CID 83081884) is 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2c(F)cc(F)cc2Cl)c(O)c1.
What is the InChIKey of 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol?
The InChIKey is LPNNOZNNPDBQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO/c1-8-3-4-11(14(20)5-8)9(2)19-15-12(16)6-10(17)7-13(15)18/h3-7,9,19-20H,1-2H3.
What are the key properties of 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol?
2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol has a molecular weight of 297.73 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 83081884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).