[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine

C15H14FNO3 — CID 12002131

IUPAC[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine
SMILESCOc1ccccc1-c1cc(F)cc2c1OC(CN)O2
InChIInChI=1S/C15H14FNO3/c1-18-12-5-3-2-4-10(12)11-6-9(16)7-13-15(11)20-14(8-17)19-13/h2-7,14H,8,17H2,1H3
InChIKeyDGAFAPJZZAUPNT-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.56
Rot. Bonds3

About [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine

[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine (PubChem CID 12002131) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine.

Molecular Properties

Compound Name[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine
PubChem CID12002131
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine
SMILESCOc1ccccc1-c1cc(F)cc2c1OC(CN)O2
InChIInChI=1S/C15H14FNO3/c1-18-12-5-3-2-4-10(12)11-6-9(16)7-13-15(11)20-14(8-17)19-13/h2-7,14H,8,17H2,1H3
InChIKeyDGAFAPJZZAUPNT-UHFFFAOYSA-N
XLogP2.56
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Benzodioxole-5-ethanamine, beta-methoxy-
CID 44719487
1-(7-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methanamine--hydrogen chloride (1/1)
CID 36418
{2-[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]ethyl}amine hydrochloride
CID 16109477
7-(2-Aminoethoxy)-2,2-dimethyl-2,3-dihydro-1-benzofuran hydrochloride
CID 43810586
4-(4-Methyl-1,3-benzodioxol-2-yl)butan-1-amine
CID 132276854
2-[{6[1-(3,5-Trimethoxyphenyl)ethyl]-1,3-benzodioxol-5yl}oxyl]ethylamine
CID 372348
3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine
CID 56709808
(7-Methoxy-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 36419
[5-Fluoro-7-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11149985
[7-(2,3-Dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11381133
2-[(5-Fluoro-2,3-dihydro-1-benzofuran-7-yl)oxy]ethanamine
CID 11401340
(6-Fluoro-4-phenyl-1,3-benzodioxol-2-yl)methanamine
CID 12002132

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine?
The IUPAC name of [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine (CID 12002131) is [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine.
What is the SMILES notation for [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine?
The canonical SMILES for [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine is COc1ccccc1-c1cc(F)cc2c1OC(CN)O2.
What is the InChIKey of [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine?
The InChIKey is DGAFAPJZZAUPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-18-12-5-3-2-4-10(12)11-6-9(16)7-13-15(11)20-14(8-17)19-13/h2-7,14H,8,17H2,1H3.
What are the key properties of [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine?
[6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine has a molecular weight of 275.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine is sourced from PubChem (CID 12002131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).