N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H14FNO3 — CID 17396941

IUPACN-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C16H14FNO3/c1-10-2-4-13(12(17)8-10)18-16(19)11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyWDBGIHKXLWFGAW-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.16
Rot. Bonds2

About N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17396941) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17396941
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC NameN-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C16H14FNO3/c1-10-2-4-13(12(17)8-10)18-16(19)11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyWDBGIHKXLWFGAW-UHFFFAOYSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
4-fluoro-N-(2-fluoro-4-methylphenyl)-3-methylbenzamide
CID 55163065
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26700464
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N-(2,4-difluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763750
methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
3-chloro-N-(2-fluoro-4-methylphenyl)-4-hydroxybenzamide
CID 28881729
N-(2,4-difluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160884
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
3-(dimethylamino)-N-(2-fluoro-4-methylphenyl)benzamide
CID 26522946

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17396941) is N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WDBGIHKXLWFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-10-2-4-13(12(17)8-10)18-16(19)11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17396941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).