N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide

C16H14FNO3 — CID 80711178

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc3c2OCO3)c1F
InChIInChI=1S/C16H14FNO3/c1-10-4-2-6-12(14(10)17)16(19)18-8-11-5-3-7-13-15(11)21-9-20-13/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyYQEKVOYIUGNOQN-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.79
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide

N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide (PubChem CID 80711178) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
PubChem CID80711178
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc3c2OCO3)c1F
InChIInChI=1S/C16H14FNO3/c1-10-4-2-6-12(14(10)17)16(19)18-8-11-5-3-7-13-15(11)21-9-20-13/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyYQEKVOYIUGNOQN-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
CID 107794291
N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
CID 61149573
2,3-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 62649874
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N-(1,3-benzodioxol-4-ylmethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 126792409
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 55899212
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide (CID 80711178) is N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NCc2cccc3c2OCO3)c1F.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide?
The InChIKey is YQEKVOYIUGNOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-10-4-2-6-12(14(10)17)16(19)18-8-11-5-3-7-13-15(11)21-9-20-13/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide has a molecular weight of 287.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 80711178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).