N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide

C13H15ClFNO3 — CID 114170563

IUPACN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(F)cc1O
InChIInChI=1S/C13H15ClFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-2-1-9(15)7-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyFUFFLWNJDANXKO-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.05
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide

N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide (PubChem CID 114170563) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
PubChem CID114170563
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1ccc(F)cc1O
InChIInChI=1S/C13H15ClFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-2-1-9(15)7-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyFUFFLWNJDANXKO-UHFFFAOYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2-hydroxybenzamide
CID 113272413
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
N-[4-(chloromethyl)oxan-4-yl]-2-(3-fluorophenyl)acetamide
CID 106300669
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
4-fluoro-2-hydroxy-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 104630770
5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
CID 106300421

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide (CID 114170563) is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide is O=C(NC1(CCl)CCOCC1)c1ccc(F)cc1O.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide?
The InChIKey is FUFFLWNJDANXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-2-1-9(15)7-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide?
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide has a molecular weight of 287.72 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 114170563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).