N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide

C16H16FNO3 — CID 114344540

IUPACN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide
SMILESCc1cc(CNC(=O)c2cccc(O)c2O)cc(C)c1F
InChIInChI=1S/C16H16FNO3/c1-9-6-11(7-10(2)14(9)17)8-18-16(21)12-4-3-5-13(19)15(12)20/h3-7,19-20H,8H2,1-2H3,(H,18,21)
InChIKeyANKVSRBRGUOFDF-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.78
Rot. Bonds3

About N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide

N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide (PubChem CID 114344540) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide
PubChem CID114344540
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC NameN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide
SMILESCc1cc(CNC(=O)c2cccc(O)c2O)cc(C)c1F
InChIInChI=1S/C16H16FNO3/c1-9-6-11(7-10(2)14(9)17)8-18-16(21)12-4-3-5-13(19)15(12)20/h3-7,19-20H,8H2,1-2H3,(H,18,21)
InChIKeyANKVSRBRGUOFDF-UHFFFAOYSA-N
XLogP2.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-N-[(4-fluoro-3,5-dimethylphenyl)methyl]benzamide
CID 115930610
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
N-[(3-fluorophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 28889361
N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
N-[(3-fluorophenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 82795234
N-[(3-ethoxy-4-hydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 146301946
N-[[4-(chloromethyl)phenyl]methyl]-2-hydroxy-3-methylbenzamide
CID 107233515
N-[(3-bromophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80717878
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
N-[(4-aminophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481324
3-bromo-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-methylbenzamide
CID 81459565

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide (CID 114344540) is N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide is Cc1cc(CNC(=O)c2cccc(O)c2O)cc(C)c1F.
What is the InChIKey of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide?
The InChIKey is ANKVSRBRGUOFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9-6-11(7-10(2)14(9)17)8-18-16(21)12-4-3-5-13(19)15(12)20/h3-7,19-20H,8H2,1-2H3,(H,18,21).
What are the key properties of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide?
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide has a molecular weight of 289.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).