N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide

C16H13FN2O2 — CID 58653870

IUPACN-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(C#N)cc2O)ccc1F
InChIInChI=1S/C16H13FN2O2/c1-10-6-12(4-5-14(10)17)16(21)19-9-13-3-2-11(8-18)7-15(13)20/h2-7,20H,9H2,1H3,(H,19,21)
InChIKeyVVLUEBQIUGSBSZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.64
Rot. Bonds3

About N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide

N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide (PubChem CID 58653870) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
PubChem CID58653870
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC NameN-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(C#N)cc2O)ccc1F
InChIInChI=1S/C16H13FN2O2/c1-10-6-12(4-5-14(10)17)16(21)19-9-13-3-2-11(8-18)7-15(13)20/h2-7,20H,9H2,1H3,(H,19,21)
InChIKeyVVLUEBQIUGSBSZ-UHFFFAOYSA-N
XLogP2.64
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
4-cyano-N-[(2-fluorophenyl)methyl]benzamide
CID 4798282
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
4-fluoro-3-methylbenzonitrile
CID 2779180
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 63359657
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-fluoro-3-methylbenzohydrazide
CID 139012294

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide (CID 58653870) is N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCc2ccc(C#N)cc2O)ccc1F.
What is the InChIKey of N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide?
The InChIKey is VVLUEBQIUGSBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-6-12(4-5-14(10)17)16(21)19-9-13-3-2-11(8-18)7-15(13)20/h2-7,20H,9H2,1H3,(H,19,21).
What are the key properties of N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide?
N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 58653870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).