2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol

C42H42F3N3O3 — CID 167548987

IUPAC2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2ccc(F)cc2)c1.Cc1ccc(O)c(CNc2cccc(F)c2)c1.Cc1ccc(O)c(CNc2ccccc2F)c1
InChIInChI=1S/3C14H14FNO/c1-10-2-7-14(17)11(8-10)9-16-13-5-3-12(15)4-6-13;1-10-5-6-14(17)11(7-10)9-16-13-4-2-3-12(15)8-13;1-10-6-7-14(17)11(8-10)9-16-13-5-3-2-4-12(13)15/h3*2-8,16-17H,9H2,1H3
InChIKeyCDZLRIQWPDOLHX-UHFFFAOYSA-N
MW693.81 g/mol
LogP10.36
Rot. Bonds9

About 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol

2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol (PubChem CID 167548987) has the molecular formula C42H42F3N3O3 and a molecular weight of 693.81 g/mol. Its IUPAC name is 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
PubChem CID167548987
Molecular FormulaC42H42F3N3O3
Molecular Weight693.81 g/mol
Exact Mass693.32
IUPAC Name2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2ccc(F)cc2)c1.Cc1ccc(O)c(CNc2cccc(F)c2)c1.Cc1ccc(O)c(CNc2ccccc2F)c1
InChIInChI=1S/3C14H14FNO/c1-10-2-7-14(17)11(8-10)9-16-13-5-3-12(15)4-6-13;1-10-5-6-14(17)11(7-10)9-16-13-4-2-3-12(15)8-13;1-10-6-7-14(17)11(8-10)9-16-13-5-3-2-4-12(13)15/h3*2-8,16-17H,9H2,1H3
InChIKeyCDZLRIQWPDOLHX-UHFFFAOYSA-N
XLogP10.36
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 510.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[(3-fluoroanilino)methyl]phenol
CID 27267422
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[(4-fluoro-2-iodoanilino)methyl]-4-methylphenol
CID 79769709
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
2-[(2-ethoxyanilino)methyl]-4-methylphenol
CID 63323369
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
2-[(2-tert-butylanilino)methyl]-4-fluorophenol
CID 107694289

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol (CID 167548987) is 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol is Cc1ccc(O)c(CNc2ccc(F)cc2)c1.Cc1ccc(O)c(CNc2cccc(F)c2)c1.Cc1ccc(O)c(CNc2ccccc2F)c1.
What is the InChIKey of 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol?
The InChIKey is CDZLRIQWPDOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H14FNO/c1-10-2-7-14(17)11(8-10)9-16-13-5-3-12(15)4-6-13;1-10-5-6-14(17)11(7-10)9-16-13-4-2-3-12(15)8-13;1-10-6-7-14(17)11(8-10)9-16-13-5-3-2-4-12(13)15/h3*2-8,16-17H,9H2,1H3.
What are the key properties of 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol?
2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol has a molecular weight of 693.81 g/mol, XLogP of 10.36, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoroanilino)methyl]-4-methylphenol;2-[(3-fluoroanilino)methyl]-4-methylphenol;2-[(4-fluoroanilino)methyl]-4-methylphenol is sourced from PubChem (CID 167548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).