2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine

C13H17F2NO2 — CID 113291942

IUPAC2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine
SMILESCNC(c1cc2c(cc1OC)CC(C)O2)C(F)F
InChIInChI=1S/C13H17F2NO2/c1-7-4-8-5-11(17-3)9(6-10(8)18-7)12(16-2)13(14)15/h5-7,12-13,16H,4H2,1-3H3
InChIKeyDTSMUZHPMWNIQK-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.54
Rot. Bonds4

About 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine

2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine (PubChem CID 113291942) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine.

Molecular Properties

Compound Name2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine
PubChem CID113291942
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine
SMILESCNC(c1cc2c(cc1OC)CC(C)O2)C(F)F
InChIInChI=1S/C13H17F2NO2/c1-7-4-8-5-11(17-3)9(6-10(8)18-7)12(16-2)13(14)15/h5-7,12-13,16H,4H2,1-3H3
InChIKeyDTSMUZHPMWNIQK-UHFFFAOYSA-N
XLogP2.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
methyl 3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-(methylamino)propanoate
CID 115350139
ethyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 115349863
cyclopentyl-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 115350010
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methylpentan-1-ol
CID 115349956
2-(2-hydroxyethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115349853
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hexan-1-ol
CID 115349970
2-chloro-N-cyclopropyl-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetamide
CID 115349620
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
2-(diethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115350025

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine?
The IUPAC name of 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine (CID 113291942) is 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine.
What is the SMILES notation for 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine?
The canonical SMILES for 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine is CNC(c1cc2c(cc1OC)CC(C)O2)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine?
The InChIKey is DTSMUZHPMWNIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-7-4-8-5-11(17-3)9(6-10(8)18-7)12(16-2)13(14)15/h5-7,12-13,16H,4H2,1-3H3.
What are the key properties of 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine?
2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine has a molecular weight of 257.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine is sourced from PubChem (CID 113291942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).