2-[(2,6-difluoro-3-methylanilino)methyl]phenol

C14H13F2NO — CID 82815772

IUPAC2-[(2,6-difluoro-3-methylanilino)methyl]phenol
SMILESCc1ccc(F)c(NCc2ccccc2O)c1F
InChIInChI=1S/C14H13F2NO/c1-9-6-7-11(15)14(13(9)16)17-8-10-4-2-3-5-12(10)18/h2-7,17-18H,8H2,1H3
InChIKeyXXIRGIDXHABTRS-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.59
Rot. Bonds3

About 2-[(2,6-difluoro-3-methylanilino)methyl]phenol

2-[(2,6-difluoro-3-methylanilino)methyl]phenol (PubChem CID 82815772) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-methylanilino)methyl]phenol
PubChem CID82815772
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name2-[(2,6-difluoro-3-methylanilino)methyl]phenol
SMILESCc1ccc(F)c(NCc2ccccc2O)c1F
InChIInChI=1S/C14H13F2NO/c1-9-6-7-11(15)14(13(9)16)17-8-10-4-2-3-5-12(10)18/h2-7,17-18H,8H2,1H3
InChIKeyXXIRGIDXHABTRS-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-[(2,6-difluoro-3-methylanilino)methyl]-4-methoxyphenol
CID 82815902
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
CID 44657879
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718
2,6-difluoro-3-methyl-N-(2-phenylethyl)aniline
CID 82816277
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 83089818
2-[(2-methylanilino)methyl]phenol
CID 3240149
2,6-difluoro-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 82818219
2,6-difluoro-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82815913
N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818043

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-methylanilino)methyl]phenol?
The IUPAC name of 2-[(2,6-difluoro-3-methylanilino)methyl]phenol (CID 82815772) is 2-[(2,6-difluoro-3-methylanilino)methyl]phenol.
What is the SMILES notation for 2-[(2,6-difluoro-3-methylanilino)methyl]phenol?
The canonical SMILES for 2-[(2,6-difluoro-3-methylanilino)methyl]phenol is Cc1ccc(F)c(NCc2ccccc2O)c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-methylanilino)methyl]phenol?
The InChIKey is XXIRGIDXHABTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c1-9-6-7-11(15)14(13(9)16)17-8-10-4-2-3-5-12(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(2,6-difluoro-3-methylanilino)methyl]phenol?
2-[(2,6-difluoro-3-methylanilino)methyl]phenol 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-[(2,6-difluoro-3-methylanilino)methyl]phenol is sourced from PubChem (CID 82815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).