4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol

C15H14F3NO — CID 62809968

IUPAC4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)Nc2cc(F)cc(F)c2F)c1
InChIInChI=1S/C15H14F3NO/c1-8-3-4-14(20)11(5-8)9(2)19-13-7-10(16)6-12(17)15(13)18/h3-7,9,19-20H,1-2H3
InChIKeyIVQGNGMINQXQLO-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.29
Rot. Bonds3

About 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol

4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol (PubChem CID 62809968) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
PubChem CID62809968
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)Nc2cc(F)cc(F)c2F)c1
InChIInChI=1S/C15H14F3NO/c1-8-3-4-14(20)11(5-8)9(2)19-13-7-10(16)6-12(17)15(13)18/h3-7,9,19-20H,1-2H3
InChIKeyIVQGNGMINQXQLO-UHFFFAOYSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
CID 107610158
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(2,4-dimethoxyanilino)ethyl]-4-methylphenol
CID 43504604
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-fluorophenol
CID 107610013
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol (CID 62809968) is 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol is Cc1ccc(O)c(C(C)Nc2cc(F)cc(F)c2F)c1.
What is the InChIKey of 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol?
The InChIKey is IVQGNGMINQXQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-8-3-4-14(20)11(5-8)9(2)19-13-7-10(16)6-12(17)15(13)18/h3-7,9,19-20H,1-2H3.
What are the key properties of 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol?
4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol has a molecular weight of 281.28 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol is sourced from PubChem (CID 62809968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).