2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine

C16H16FNO3 — CID 43561298

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyPCCHIRGVAZDSAN-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.65
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine

2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine (PubChem CID 43561298) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
PubChem CID43561298
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyPCCHIRGVAZDSAN-UHFFFAOYSA-N
XLogP2.65
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
CID 43561827
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024896
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxyphenyl)methanamine
CID 43186674
(4-fluoro-3,5-dimethylphenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 102882911
(4-bromophenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561243
(2-fluoro-4-methoxyphenyl)-phenylmethanamine
CID 43561220
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
(3-bromo-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 61032943
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine (CID 43561298) is 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine is COc1ccc(C(N)c2ccc3c(c2)OCCO3)c(F)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The InChIKey is PCCHIRGVAZDSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-19-11-3-4-12(13(17)9-11)16(18)10-2-5-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine?
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine has a molecular weight of 289.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine is sourced from PubChem (CID 43561298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).