N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H14FNO3 — CID 24575317

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(CNC(=O)C2=COCCO2)ccc1F
InChIInChI=1S/C13H14FNO3/c1-9-6-10(2-3-11(9)14)7-15-13(16)12-8-17-4-5-18-12/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyLAKUBEQZEFVJPT-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.64
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 24575317) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID24575317
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cc(CNC(=O)C2=COCCO2)ccc1F
InChIInChI=1S/C13H14FNO3/c1-9-6-10(2-3-11(9)14)7-15-13(16)12-8-17-4-5-18-12/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyLAKUBEQZEFVJPT-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7732666
N-(1H-pyrrol-3-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 106385305
4-amino-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 115161009
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
N-[(4-fluoro-3-methylphenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78904454
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 63237622
N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-6-methylbenzamide
CID 131891690
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
6-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62121624

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 24575317) is N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cc(CNC(=O)C2=COCCO2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is LAKUBEQZEFVJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-9-6-10(2-3-11(9)14)7-15-13(16)12-8-17-4-5-18-12/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 251.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 24575317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).