4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol

C14H14FNO2 — CID 55119119

IUPAC4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(NCc2ccc(O)cc2O)ccc1F
InChIInChI=1S/C14H14FNO2/c1-9-6-11(3-5-13(9)15)16-8-10-2-4-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3
InChIKeyVAJGBWYIQHSSTI-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.16
Rot. Bonds3

About 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol

4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol (PubChem CID 55119119) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
PubChem CID55119119
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(NCc2ccc(O)cc2O)ccc1F
InChIInChI=1S/C14H14FNO2/c1-9-6-11(3-5-13(9)15)16-8-10-2-4-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3
InChIKeyVAJGBWYIQHSSTI-UHFFFAOYSA-N
XLogP3.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
CID 43716212
N-[5-[(2,4-dihydroxyphenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928497
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol (CID 55119119) is 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol is Cc1cc(NCc2ccc(O)cc2O)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol?
The InChIKey is VAJGBWYIQHSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-9-6-11(3-5-13(9)15)16-8-10-2-4-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3.
What are the key properties of 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol?
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol has a molecular weight of 247.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 55119119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).