5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole

C15H13FO2 — CID 153168719

IUPAC5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
SMILESCc1ccc(Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13FO2/c1-10-2-3-11(7-13(10)16)6-12-4-5-14-15(8-12)18-9-17-14/h2-5,7-8H,6,9H2,1H3
InChIKeyWDTVSXSKJLYMOO-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.45
Rot. Bonds2

About 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole

5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole (PubChem CID 153168719) has the molecular formula C15H13FO2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
PubChem CID153168719
Molecular FormulaC15H13FO2
Molecular Weight244.26 g/mol
Exact Mass244.09
IUPAC Name5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
SMILESCc1ccc(Cc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13FO2/c1-10-2-3-11(7-13(10)16)6-12-4-5-14-15(8-12)18-9-17-14/h2-5,7-8H,6,9H2,1H3
InChIKeyWDTVSXSKJLYMOO-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 21222641
4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
CID 68985964
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111843741

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole (CID 153168719) is 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole is Cc1ccc(Cc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole?
The InChIKey is WDTVSXSKJLYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c1-10-2-3-11(7-13(10)16)6-12-4-5-14-15(8-12)18-9-17-14/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole?
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole has a molecular weight of 244.26 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole is sourced from PubChem (CID 153168719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).