4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol

C14H14FNO3 — CID 103952997

IUPAC4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCc1ccc(F)cc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H14FNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3
InChIKeySNSHFQHCLBQEBV-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.86
Rot. Bonds3

About 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol

4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol (PubChem CID 103952997) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
PubChem CID103952997
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCc1ccc(F)cc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H14FNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3
InChIKeySNSHFQHCLBQEBV-UHFFFAOYSA-N
XLogP2.86
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(5-fluoro-2-methylanilino)methyl]phenol
CID 112606277
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952954
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
4-[(5-fluoro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932344
5-fluoro-2-methyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 103818107
4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103953018
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
N-[(5-bromo-2-chlorophenyl)methyl]-5-fluoro-2-methylaniline
CID 114076385
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol (CID 103952997) is 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol is Cc1ccc(F)cc1NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol?
The InChIKey is SNSHFQHCLBQEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3.
What are the key properties of 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol?
4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol has a molecular weight of 263.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103952997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).