(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

C16H15F2NO2 — CID 105175829

IUPAC(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESCc1ccc(F)c(C(N)c2cccc3c2OCCO3)c1F
InChIInChI=1S/C16H15F2NO2/c1-9-5-6-11(17)13(14(9)18)15(19)10-3-2-4-12-16(10)21-8-7-20-12/h2-6,15H,7-8,19H2,1H3
InChIKeyCRXZRRTVHOKCDG-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.09
Rot. Bonds2

About (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (PubChem CID 105175829) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
PubChem CID105175829
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESCc1ccc(F)c(C(N)c2cccc3c2OCCO3)c1F
InChIInChI=1S/C16H15F2NO2/c1-9-5-6-11(17)13(14(9)18)15(19)10-3-2-4-12-16(10)21-8-7-20-12/h2-6,15H,7-8,19H2,1H3
InChIKeyCRXZRRTVHOKCDG-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551
2,3-dihydro-1,4-benzodioxin-5-yl-(4-fluoro-2-methylphenyl)methanamine
CID 105142758
(4-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105076308
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377270
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105141805
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
(2,6-difluorophenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 115859741
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
(2,6-difluoro-3-methylphenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 115852896
(2,6-dichlorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 105027044

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The IUPAC name of (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (CID 105175829) is (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is Cc1ccc(F)c(C(N)c2cccc3c2OCCO3)c1F.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The InChIKey is CRXZRRTVHOKCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-9-5-6-11(17)13(14(9)18)15(19)10-3-2-4-12-16(10)21-8-7-20-12/h2-6,15H,7-8,19H2,1H3.
What are the key properties of (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine has a molecular weight of 291.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is sourced from PubChem (CID 105175829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).