N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide

C16H14FNO3 — CID 46653258

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-18(16(19)12-3-5-13(17)6-4-12)9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3
InChIKeyYCCUOWLSQREQIU-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.83
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide (PubChem CID 46653258) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
PubChem CID46653258
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-18(16(19)12-3-5-13(17)6-4-12)9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3
InChIKeyYCCUOWLSQREQIU-UHFFFAOYSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 17458460
4-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545342
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-[(3S)-piperidin-3-yl]benzamide
CID 97200510
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide (CID 46653258) is N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide?
The InChIKey is YCCUOWLSQREQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-18(16(19)12-3-5-13(17)6-4-12)9-11-2-7-14-15(8-11)21-10-20-14/h2-8H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide has a molecular weight of 287.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 46653258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).