2-[(3,5-difluoroanilino)methyl]-4-methylphenol

C14H13F2NO — CID 63323682

IUPAC2-[(3,5-difluoroanilino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H13F2NO/c1-9-2-3-14(18)10(4-9)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3
InChIKeyUAPFQBDQZDHGSM-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.59
Rot. Bonds3

About 2-[(3,5-difluoroanilino)methyl]-4-methylphenol

2-[(3,5-difluoroanilino)methyl]-4-methylphenol (PubChem CID 63323682) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[(3,5-difluoroanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(3,5-difluoroanilino)methyl]-4-methylphenol
PubChem CID63323682
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name2-[(3,5-difluoroanilino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H13F2NO/c1-9-2-3-14(18)10(4-9)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3
InChIKeyUAPFQBDQZDHGSM-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.59
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-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
3-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053885
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-[(4-fluoro-2-iodoanilino)methyl]-4-methylphenol
CID 79769709
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
CID 167548987
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847
2-[[(6-bromo-3-pyridinyl)amino]methyl]-4-methylphenol
CID 103934339
2-[[4-(diethylamino)anilino]methyl]-4-methylphenol
CID 63326694
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoroanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(3,5-difluoroanilino)methyl]-4-methylphenol (CID 63323682) is 2-[(3,5-difluoroanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(3,5-difluoroanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(3,5-difluoroanilino)methyl]-4-methylphenol is Cc1ccc(O)c(CNc2cc(F)cc(F)c2)c1.
What is the InChIKey of 2-[(3,5-difluoroanilino)methyl]-4-methylphenol?
The InChIKey is UAPFQBDQZDHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c1-9-2-3-14(18)10(4-9)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(3,5-difluoroanilino)methyl]-4-methylphenol?
2-[(3,5-difluoroanilino)methyl]-4-methylphenol has a molecular weight of 249.26 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoroanilino)methyl]-4-methylphenol is sourced from PubChem (CID 63323682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).